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

• ChemBase编号: 317985
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C12H17N3O2/c1-7-2-5-10(11(16)14-7)12(17)15-9-4-3-8(13)6-9/h2,5,8-9H,3-4,6,13H2,1H3,(H,14,16)(H,15,17)/t8-,9-/m1/s1
• InChIKey: JWFNWNRJDMXLPT-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8240795
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.0072246
• LogD (pH = 7.4): -3.4511106
• Log P: -1.3448179
• 摩尔折射率: 66.3542 cm^3
• 极化性: 24.848017 Å^3
• 极化表面积: 84.22 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: 3
• 质子供体: 3
• Log P: -1.37
• LOG S: -1.06
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 2