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

• ChemBase编号: 356083
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C2CCCCC2)O)cc(no1)O
• Canonical SMILES: Oc1noc(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C1CCCCC1)O
• InChI: InChI=1S/C18H27N3O4/c22-16-10-15(25-19-16)17(23)21-9-7-18(24)6-8-20(11-13(18)12-21)14-4-2-1-3-5-14/h10,13-14,24H,1-9,11-12H2,(H,19,22)/t13-,18-/m0/s1
• InChIKey: ZPUPLQKZWWDMFI-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.4442954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6178736
• LogD (pH = 7.4): -0.35250226
• Log P: -0.35582548
• 摩尔折射率: 93.7793 cm^3
• 极化性: 35.57016 Å^3
• 极化表面积: 90.04 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: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.22
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 2