(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 472088
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: N1([C@H]2[C@H](CN(C(=O)[C@@H]3CC[C@@H](CC3)O)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C19H32N2O4/c22-12-2-1-10-21-17-9-11-20(13-15(17)5-8-18(21)24)19(25)14-3-6-16(23)7-4-14/h14-17,22-23H,1-13H2/t14-,15-,16+,17+/m0/s1
• InChIKey: PNYJMANKMCGCRM-MWDXBVQZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(cis-4-hydroxycyclohexyl)carbonyl]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: 2
• LogD (pH = 5.5): -0.44366965
• LogD (pH = 7.4): -0.44366685
• Log P: -0.44366682
• 摩尔折射率: 95.2957 cm^3
• 极化性: 37.231064 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.14
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5