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

• ChemBase编号: 707698
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCCO
• InChI: InChI=1S/C19H32N2O4/c1-25-14-19(8-4-9-19)18(24)20-11-7-16-15(13-20)5-6-17(23)21(16)10-2-3-12-22/h15-16,22H,2-14H2,1H3/t15-,16+/m0/s1
• InChIKey: MPTDZEFQZWIZSQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-{[1-(methoxymethyl)cyclobutyl]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: 1
• LogD (pH = 5.5): -0.027717408
• LogD (pH = 7.4): -0.027715977
• Log P: -0.027715959
• 摩尔折射率: 95.4511 cm^3
• 极化性: 37.301556 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.33
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7