(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 559821
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ncccc1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccn1)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C21H23N5OS/c27-20(23-14-8-9-14)19-11-16(13-26(19)12-15-5-3-4-10-22-15)28-21-24-17-6-1-2-7-18(17)25-21/h1-7,10,14,16,19H,8-9,11-13H2,(H,23,27)(H,24,25)/t16-,19+/m1/s1
• InChIKey: NAWJCPAEVKPHAI-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.435111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4669765
• LogD (pH = 7.4): 2.3733099
• Log P: 2.4138181
• 摩尔折射率: 109.6553 cm^3
• 极化性: 44.263622 Å^3

Provided by Chembridge

• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -4.08