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

• ChemBase编号: 855224
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@H](c1ncccc1C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-13-5-4-9-22-19(13)14(2)23-20(28)15-6-7-18-17(11-15)24-21(25(18)3)26-10-8-16(27)12-26/h4-7,9,11,14,16,27H,8,10,12H2,1-3H3,(H,23,28)/t14-,16-/m0/s1
• InChIKey: UDHCJYXZCTZMRV-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0713124
• LogD (pH = 7.4): 2.2752528
• Log P: 2.2783484
• 摩尔折射率: 108.0697 cm^3
• 极化性: 41.768402 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: 1.11
• LOG S: -1.61
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4