N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 526848
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H24N2O2/c1-12-4-2-7-17(21)19(12)11-10-16(20)18-15-9-8-13-5-3-6-14(13)15/h2,4,7,13-15H,3,5-6,8-11H2,1H3,(H,18,20)/t13-,14-,15-/m0/s1
• InChIKey: PAHGEPLOWCAHIS-KKUMJFAQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.82235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5618765
• LogD (pH = 7.4): 1.5618768
• Log P: 1.5618768
• 摩尔折射率: 84.4962 cm^3
• 极化性: 31.788311 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.94
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4