(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-chlorophenyl)methyl]-N-cyclopropylpyrrolidine-2-carboxamide

• ChemBase编号: 373914
• 分子式: C22H23ClN4OS
• 平均质量: 426.96222
• 单一同位素质量: 426.12811006
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(Cl)ccc1)C(=O)NC1CC1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NC1CC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23ClN4OS/c23-15-5-3-4-14(10-15)12-27-13-17(11-20(27)21(28)24-16-8-9-16)29-22-25-18-6-1-2-7-19(18)26-22/h1-7,10,16-17,20H,8-9,11-13H2,(H,24,28)(H,25,26)/t17-,20-/m0/s1
• InChIKey: NZEOUANSMYJCNQ-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4352045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6537285
• LogD (pH = 7.4): 4.013807
• Log P: 4.154063
• 摩尔折射率: 117.1392 cm^3
• 极化性: 47.0168 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: 4.42
• LOG S: -5.04
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6