1-[(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 362295
• Molecular Formular: C27H34ClN3O2S
• Molecular Mass: 500.09576
• Monoisotopic Mass: 499.20602602
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)C/C(=C/c1ccccc1)/Cl
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)C/C(=C/c1ccccc1)/Cl)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C27H34ClN3O2S/c1-29-13-6-14-30(16-15-29)27(32)26-18-25(34-24-11-9-23(33-2)10-12-24)20-31(26)19-22(28)17-21-7-4-3-5-8-21/h3-5,7-12,17,25-26H,6,13-16,18-20H2,1-2H3/b22-17-/t25-,26+/m1/s1
• InChIKey: NSHVJKREZHZKMR-QVMJDMRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(2S,4R)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 1-{(4R)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8043437
• LogD (pH = 7.4): 3.2757716
• Log P: 3.9337087
• Molar Refractivity: 144.0496 cm^3
• Polarizability: 55.72899 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.29
• LOG S: -3.19
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6