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

• ChemBase编号: 551492
• 分子式: C25H25N5OS
• 平均质量: 443.5639
• 单一同位素质量: 443.17798145
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c3c(ncc2)cccc3)C1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccnc2c1cccc2)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C25H25N5OS/c31-24(27-17-9-10-17)23-13-18(32-25-28-21-7-3-4-8-22(21)29-25)15-30(23)14-16-11-12-26-20-6-2-1-5-19(16)20/h1-8,11-12,17-18,23H,9-10,13-15H2,(H,27,31)(H,28,29)/t18-,23+/m1/s1
• InChIKey: ZWHAXQWBWOSQRV-JPYJTQIMSA-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-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(4-quinolinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.436668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2360176
• LogD (pH = 7.4): 3.0105608
• Log P: 3.7076733
• 摩尔折射率: 126.2557 cm^3
• 极化性: 51.824673 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6