2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(4-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 600433
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nccc(c1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1nccc(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-5-7-21-15(9-13)11-22-19(27)14-3-4-18-17(10-14)23-20(24(18)2)25-8-6-16(26)12-25/h3-5,7,9-10,16,26H,6,8,11-12H2,1-2H3,(H,22,27)/t16-/m0/s1
• InChIKey: ZMJDFCKLOSHHCT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(4-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(4-methylpyridin-2-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[(4-methyl-2-pyridinyl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.339485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4561216
• LogD (pH = 7.4): 1.705792
• Log P: 1.7095841
• 摩尔折射率: 103.5758 cm^3
• 极化性: 39.92545 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.21
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4