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

• ChemBase编号: 725167
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@H](CO)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CC[C@H](NC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O)CO
• InChI: InChI=1S/C17H24N4O3/c1-3-12(10-22)18-16(24)11-4-5-15-14(8-11)19-17(20(15)2)21-7-6-13(23)9-21/h4-5,8,12-13,22-23H,3,6-7,9-10H2,1-2H3,(H,18,24)/t12-,13-/m0/s1
• InChIKey: CVZSHMSUEVJDBM-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.384808
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.696944
• LogD (pH = 7.4): 0.85441625
• Log P: 0.85688555
• 摩尔折射率: 91.8362 cm^3
• 极化性: 35.622093 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.02
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5