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

• ChemBase编号: 605671
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(c(on1)C)CO)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C18H27N3O4/c1-11(2)8-21-15-6-7-20(9-13(15)4-5-16(21)23)18(24)17-14(10-22)12(3)25-19-17/h11,13,15,22H,4-10H2,1-3H3/t13-,15+/m0/s1
• InChIKey: WVADDYGSGSOUCN-DZGCQCFKSA-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-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[4-(hydroxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-1-isobutyloctahydro-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): 0.22341326
• LogD (pH = 7.4): 0.22341374
• Log P: 0.223414
• 摩尔折射率: 94.072 cm^3
• 极化性: 35.30613 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: -0.92
• LOG S: -2.27
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4