(1S,3R)-3-amino-N-(3-methylcinnolin-5-yl)cyclopentane-1-carboxamide

• ChemBase编号: 748312
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: C(=O)(Nc1c2c(nnc(c2)C)ccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C15H18N4O/c1-9-7-12-13(3-2-4-14(12)19-18-9)17-15(20)10-5-6-11(16)8-10/h2-4,7,10-11H,5-6,8,16H2,1H3,(H,17,20)/t10-,11+/m0/s1
• InChIKey: DEHCOBDVVAKFRX-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(3-methylcinnolin-5-yl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(3-methylcinnolin-5-yl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(3-methyl-5-cinnolinyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.12358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.33225
• LogD (pH = 7.4): -1.92471
• Log P: 0.6955443
• 摩尔折射率: 79.2253 cm^3
• 极化性: 30.874046 Å^3
• 极化表面积: 80.9 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.53
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 2