N-[(1R,3R)-3-aminocyclopentyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 542615
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C12H17N3O3/c1-18-11-6-14-9(5-10(11)16)12(17)15-8-3-2-7(13)4-8/h5-8H,2-4,13H2,1H3,(H,14,16)(H,15,17)/t7-,8-/m1/s1
• InChIKey: DHHYQOOLNVPKPN-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.170298
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.034207
• LogD (pH = 7.4): -3.2886975
• Log P: -1.8781548
• 摩尔折射率: 68.0558 cm^3
• 极化性: 25.568874 Å^3
• 极化表面积: 93.45 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: -2.36
• LOG S: -0.33
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 3