2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 607130
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@H]1CNCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C18H25N5O2/c1-22-16-5-4-12(17(25)20-13-3-2-7-19-10-13)9-15(16)21-18(22)23-8-6-14(24)11-23/h4-5,9,13-14,19,24H,2-3,6-8,10-11H2,1H3,(H,20,25)/t13-,14+/m1/s1
• InChIKey: IYPSNUOMNHXZOC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(3R)-piperidin-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[(3R)-3-piperidinyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.484647
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.62677
• LogD (pH = 7.4): -1.3889214
• Log P: 0.70905125
• 摩尔折射率: 96.5367 cm^3
• 极化性: 37.634186 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.98
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 3