(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(cyclohexylmethyl)-N-cyclopropylpyrrolidine-2-carboxamide

• ChemBase编号: 688649
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)CC1CCCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CC1CCCCC1)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C22H30N4OS/c27-21(23-16-10-11-16)20-12-17(14-26(20)13-15-6-2-1-3-7-15)28-22-24-18-8-4-5-9-19(18)25-22/h4-5,8-9,15-17,20H,1-3,6-7,10-14H2,(H,23,27)(H,24,25)/t17-,20+/m1/s1
• InChIKey: QINDYGBVCRJBJU-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(cyclohexylmethyl)-N-cyclopropylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-(cyclohexylmethyl)-N-cyclopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-1-(cyclohexylmethyl)-N-cyclopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.442882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9098106
• LogD (pH = 7.4): 2.6272109
• Log P: 3.8021889
• 摩尔折射率: 113.4668 cm^3
• 极化性: 45.897232 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.62
• LOG S: -5.09
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6