(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(cyclohexylmethyl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 681054
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C27H34N4O2S/c1-33-25-14-8-5-11-20(25)16-28-26(32)24-15-21(18-31(24)17-19-9-3-2-4-10-19)34-27-29-22-12-6-7-13-23(22)30-27/h5-8,11-14,19,21,24H,2-4,9-10,15-18H2,1H3,(H,28,32)(H,29,30)/t21-,24-/m0/s1
• InChIKey: SQOOSHASQLJBCX-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(cyclohexylmethyl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(cyclohexylmethyl)-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(cyclohexylmethyl)-N-(2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.440224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.14095
• LogD (pH = 7.4): 3.8989406
• Log P: 4.9053793
• 摩尔折射率: 137.3314 cm^3
• 极化性: 55.05836 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.06
• LOG S: -6.19
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7