N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 423752
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N[C@@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C15H23N3O2/c1-4-18-10(3)7-9(2)13(15(18)20)14(19)17-12-6-5-11(16)8-12/h7,11-12H,4-6,8,16H2,1-3H3,(H,17,19)/t11-,12-/m1/s1
• InChIKey: FTFUNUOLEKECBK-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-1-ethyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1837144
• LogD (pH = 7.4): -2.6345737
• Log P: -0.16493602
• 摩尔折射率: 80.2815 cm^3
• 极化性: 30.362402 Å^3
• 极化表面积: 75.43 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: 0.1
• LOG S: -2.62
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 3