(1S,3R)-3-amino-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 728201
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(n(c2c1cc(CNC(=O)[C@@H]1C[C@H](N)CC1)cc2)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C16H22N4O/c1-10-19-14-7-11(3-6-15(14)20(10)2)9-18-16(21)12-4-5-13(17)8-12/h3,6-7,12-13H,4-5,8-9,17H2,1-2H3,(H,18,21)/t12-,13+/m0/s1
• InChIKey: LTTRJWKQGIGTES-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.712516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9573402
• LogD (pH = 7.4): -1.9159962
• Log P: 0.7261931
• 摩尔折射率: 82.1513 cm^3
• 极化性: 33.06879 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.86
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3