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

• ChemBase编号: 825965
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC1CC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCC1CC1
• InChI: InChI=1S/C17H22N4O2/c1-20-15-5-4-12(16(23)18-9-11-2-3-11)8-14(15)19-17(20)21-7-6-13(22)10-21/h4-5,8,11,13,22H,2-3,6-7,9-10H2,1H3,(H,18,23)/t13-/m0/s1
• InChIKey: MTOMYYGSIQOHAT-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.441048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2273672
• LogD (pH = 7.4): 1.3859764
• Log P: 1.3884674
• 摩尔折射率: 88.5431 cm^3
• 极化性: 34.265915 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.01
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4