(3S,4S)-3-hydroxy-N-(2-methyl-1H-1,3-benzodiazol-6-yl)-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase编号: 346517
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)Nc2cc3[nH]c(nc3cc2)C)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc2c(c1)[nH]c(n2)C)C
• InChI: InChI=1S/C16H22N4O3/c1-9(2)23-15-8-20(7-14(15)21)16(22)19-11-4-5-12-13(6-11)18-10(3)17-12/h4-6,9,14-15,21H,7-8H2,1-3H3,(H,17,18)(H,19,22)/t14-,15-/m0/s1
• InChIKey: XHHWSGWLWKMUGU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-(2-methyl-1H-1,3-benzodiazol-6-yl)-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-isopropoxy-N-(2-methyl-3H-1,3-benzodiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-isopropoxy-N-(2-methyl-1H-benzimidazol-6-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.319846
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.084148325
• LogD (pH = 7.4): 0.68316615
• Log P: 0.71840036
• 摩尔折射率: 86.6169 cm^3
• 极化性: 34.058273 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.55
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3