(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 409648
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-13(2)16-6-5-15(19(26)22-16)20(27)23-10-8-17-14(12-23)4-7-18(25)24(17)11-9-21-3/h5-6,13-14,17,21H,4,7-12H2,1-3H3,(H,22,26)/t14-,17+/m0/s1
• InChIKey: BACABSUSTSDWKW-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.72458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6854296
• LogD (pH = 7.4): -2.6322098
• Log P: -0.7073452
• 摩尔折射率: 105.6367 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.03
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5