[(4aS,8aR)-6-cyclopropanecarbonyl-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 367056
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2[C@H]3[C@](CN(C(=O)C4CC4)CC3)(CO)CCC2)c(nc(o1)CC)C
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C(=O)C1CC1)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C20H29N3O4/c1-3-16-21-13(2)17(27-16)19(26)23-9-4-8-20(12-24)11-22(10-7-15(20)23)18(25)14-5-6-14/h14-15,24H,3-12H2,1-2H3/t15-,20-/m1/s1
• InChIKey: WFYWCDUSMQFWFO-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-cyclopropanecarbonyl-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-cyclopropanecarbonyl-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(cyclopropylcarbonyl)-1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.021972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21646349
• LogD (pH = 7.4): -0.21646208
• Log P: -0.21646205
• 摩尔折射率: 99.7007 cm^3
• 极化性: 38.180084 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.34
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4