2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine

• ChemBase ID: 521480
• Molecular Formular: C32H43N5O3S
• Molecular Mass: 577.78052
• Monoisotopic Mass: 577.30866126
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@H](C1)Sc1ncccn1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1C[C@@H](C[C@H]1C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Sc1ncccn1
• InChI: InChI=1S/C32H43N5O3S/c1-39-26-5-4-23(29(17-26)40-2)19-37-20-27(41-32-33-6-3-7-34-32)18-28(37)31(38)36-10-8-35(9-11-36)30-24-13-21-12-22(15-24)16-25(30)14-21/h3-7,17,21-22,24-25,27-28,30H,8-16,18-20H2,1-2H3/t21?,22?,24?,25?,27-,28+,30?/m1/s1
• InChIKey: GLBQYUGNRIYVEG-WYLMBENISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• IUPAC Traditional name: 2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• Synonyms: 2-{[(3R,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-(2,4-dimethoxybenzyl)-3-pyrrolidinyl]thio}pyrimidine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.26020783
• LogD (pH = 7.4): 2.3748415
• Log P: 3.8004773
• Molar Refractivity: 162.6731 cm^3
• Polarizability: 63.694584 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 7

供应商提供(Chembridge)

• H Donor: 0
• Log P: 5.05
• LOG S: -3.64
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7