N-[(1R,3R)-3-aminocyclopentyl]-7-methyl-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 533340
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cc(=O)c2c(o1)cc(cc2)C
• InChI: InChI=1S/C16H18N2O3/c1-9-2-5-12-13(19)8-15(21-14(12)6-9)16(20)18-11-4-3-10(17)7-11/h2,5-6,8,10-11H,3-4,7,17H2,1H3,(H,18,20)/t10-,11-/m1/s1
• InChIKey: QCVUMEYALLIFKS-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-7-methyl-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-7-methyl-4-oxochromene-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-7-methyl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.076935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9950359
• LogD (pH = 7.4): -1.3007314
• Log P: 1.0155694
• 摩尔折射率: 80.0501 cm^3
• 极化性: 30.434626 Å^3
• 极化表面积: 81.42 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: 0.27
• LOG S: -2.83
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 2