(4aS,8aR)-6-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 838091
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C19H27N3O3/c1-4-8-22-16-7-9-21(11-14(16)5-6-17(22)23)19(25)15-10-12(2)13(3)20-18(15)24/h10,14,16H,4-9,11H2,1-3H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: RDEHOYRYRKSNFI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.002623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09454163
• LogD (pH = 7.4): 0.094448075
• Log P: 0.09454414
• 摩尔折射率: 97.4713 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.86
• LOG S: -2.45
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3