(4aS,8aR)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 627660
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1([C@H]2[C@H](CN(Cc3cc4c(non4)cc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H26N4O3/c24-10-2-1-8-23-18-7-9-22(13-15(18)4-6-19(23)25)12-14-3-5-16-17(11-14)21-26-20-16/h3,5,11,15,18,24H,1-2,4,6-10,12-13H2/t15-,18+/m0/s1
• InChIKey: ZLIHHINOAOEBRE-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2597663
• LogD (pH = 7.4): -0.5235672
• Log P: 0.67715096
• 摩尔折射率: 98.8422 cm^3
• 极化性: 38.807926 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.85
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6