(4aS,8aR)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 780307
• 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)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(COC)CCC1
• InChI: InChI=1S/C19H32N2O4/c1-24-12-4-10-21-16-7-11-20(13-15(16)5-6-17(21)22)18(23)19(14-25-2)8-3-9-19/h15-16H,3-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KGNNOEFOEITKHO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09804642
• LogD (pH = 7.4): 0.09804785
• Log P: 0.098047875
• 摩尔折射率: 95.5577 cm^3
• 极化性: 37.372112 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.63
• LOG S: -2.31
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7