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

• ChemBase编号: 519293
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(nc2c(n1C)ccc(C(=O)N)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N
• InChI: InChI=1S/C13H16N4O2/c1-16-11-3-2-8(12(14)19)6-10(11)15-13(16)17-5-4-9(18)7-17/h2-3,6,9,18H,4-5,7H2,1H3,(H2,14,19)/t9-/m0/s1
• InChIKey: GEMZNFXDIBZQQI-VIFPVBQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.127495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21796326
• LogD (pH = 7.4): 0.3816258
• Log P: 0.38421407
• 摩尔折射率: 71.7044 cm^3
• 极化性: 27.633484 Å^3
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.06
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 2