(4aS,8aR)-6-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 480452
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3n(ccc3)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cccn1C)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)10-14-24-19-11-13-23(15-17(19)6-8-21(24)26)20(25)9-7-18-5-4-12-22(18)3/h4-5,12,16-17,19H,6-11,13-15H2,1-3H3/t17-,19+/m0/s1
• InChIKey: RHLVDJPBSGRYAN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methylbutyl)-6-[3-(1-methylpyrrol-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8998089
• LogD (pH = 7.4): 1.8998095
• Log P: 1.8998096
• 摩尔折射率: 104.0538 cm^3
• 极化性: 40.21924 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6