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

• ChemBase编号: 828923
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C17H22ClN3O3/c1-2-6-21-14-5-7-20(10-11(14)3-4-15(21)22)17(24)13-8-12(18)9-19-16(13)23/h8-9,11,14H,2-7,10H2,1H3,(H,19,23)/t11-,14+/m0/s1
• InChIKey: TYFCZNQAYNIIOZ-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-chloro-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: 9.237265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15763517
• LogD (pH = 7.4): 0.15215476
• Log P: 0.15770659
• 摩尔折射率: 92.0864 cm^3
• 极化性: 34.90953 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: -0.13
• LOG S: -2.96
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3