(4aS,8aS)-2-cyclobutanecarbonyl-7-(3-methyl-1,2-oxazole-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 418993
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)C2CCC2)C3)O)onc(c1)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1onc(c1)C)O)C1CCC1
• InChI: InChI=1S/C18H25N3O4/c1-12-9-15(25-19-12)17(23)21-8-6-18(24)5-7-20(10-14(18)11-21)16(22)13-3-2-4-13/h9,13-14,24H,2-8,10-11H2,1H3/t14-,18-/m0/s1
• InChIKey: XKCVGEDFSLQMOQ-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclobutanecarbonyl-7-(3-methyl-1,2-oxazole-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclobutanecarbonyl-7-(3-methyl-1,2-oxazole-5-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclobutylcarbonyl)-7-[(3-methylisoxazol-5-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3868885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71885395
• LogD (pH = 7.4): -0.71885216
• Log P: -0.7188521
• 摩尔折射率: 91.3336 cm^3
• 极化性: 34.59639 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.97
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2