(4aS,8aR)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 708013
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(c(c(on1)C)CO)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC(C)C)CC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-12(2)6-9-22-16-7-8-21(10-14(16)4-5-17(22)24)19(25)18-15(11-23)13(3)26-20-18/h12,14,16,23H,4-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: FPJUPRLGJPXVQM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.636727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59002846
• LogD (pH = 7.4): 0.5900287
• Log P: 0.59002894
• 摩尔折射率: 98.75 cm^3
• 极化性: 37.13612 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.83
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5