(4aS,8aR)-6-(dimethyl-1,3-oxazole-5-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 326086
• 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@H](N(C(=O)CC3)CCCCO)CC2)c(nc(o1)C)C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C18H27N3O4/c1-12-17(25-13(2)19-12)18(24)20-9-7-15-14(11-20)5-6-16(23)21(15)8-3-4-10-22/h14-15,22H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: JMWVGWPKUVAVCR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(dimethyl-1,3-oxazole-5-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(dimethyl-1,3-oxazole-5-carbonyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.19995
• LogD (pH = 7.4): -1.1999487
• Log P: -1.1999487
• 摩尔折射率: 92.7136 cm^3
• 极化性: 35.2346 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: -1.53
• LOG S: -1.75
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5