2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 589318
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)ccc1C(=O)O)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)10-22-16-8-9-21(11-14(16)5-7-17(22)23)18-15(19(24)25)6-4-13(3)20-18/h4,6,12,14,16H,5,7-11H2,1-3H3,(H,24,25)/t14-,16+/m0/s1
• InChIKey: YNKSGEAFAUEKLI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(4aS,8aR)-1-(2-methylpropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[(4aS*,8aR*)-1-isobutyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-6-methylnicotinic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.41
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.98

JChem

• 摩尔折射率: 96.5975 cm^3
• 极化性: 36.533752 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.6574385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11004897
• LogD (pH = 7.4): -0.494092
• Log P: -0.10369454