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

• ChemBase编号: 766059
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C(=O)C2CCCC2)C3)O)onc(c1)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1onc(c1)C)O)C1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-13-10-16(26-20-13)18(24)22-9-7-19(25)6-8-21(11-15(19)12-22)17(23)14-4-2-3-5-14/h10,14-15,25H,2-9,11-12H2,1H3/t15-,19-/m0/s1
• InChIKey: YCAZSZDSGCOUIW-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(3-methyl-1,2-oxazole-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclopentanecarbonyl-7-(3-methyl-1,2-oxazole-5-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-(cyclopentylcarbonyl)-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): -0.27428588
• LogD (pH = 7.4): -0.27428353
• Log P: -0.27428344
• 摩尔折射率: 95.9346 cm^3
• 极化性: 36.42485 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: -0.69
• LOG S: -2.56
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2