1-[(2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 416331
• Molecular Formular: C27H41N5OS
• Molecular Mass: 483.71234
• Monoisotopic Mass: 483.30318196
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H]2C[C@@H]1C2(C)C)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C27H41N5OS/c1-18-13-19(2)29-26(28-18)34-22-15-24(25(33)31-10-6-9-30(5)11-12-31)32(17-22)16-20-7-8-21-14-23(20)27(21,3)4/h7,13,21-24H,6,8-12,14-17H2,1-5H3/t21-,22+,23-,24-/m0/s1
• InChIKey: AIXCUCBCTRLOHI-KIHHCIJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 1-{(4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.769377
• LogD (pH = 7.4): 1.5517546
• Log P: 2.5777116
• Molar Refractivity: 141.968 cm^3
• Polarizability: 54.92573 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.71
• LOG S: -3.07
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5