(4aS,8aR)-1-(3-methylbutyl)-6-(4-methylpiperazine-1-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 473926
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: N1([C@H]2[C@H](CN(C(=O)N3CCN(CC3)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C19H34N4O2/c1-15(2)6-9-23-17-7-8-22(14-16(17)4-5-18(23)24)19(25)21-12-10-20(3)11-13-21/h15-17H,4-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: LCUKDHRVYCPYNV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.89733356
• LogD (pH = 7.4): 0.395394
• Log P: 0.5141734
• 摩尔折射率: 99.5641 cm^3
• 极化性: 38.623028 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3