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

• ChemBase编号: 626350
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: N1([C@H]2[C@H](CN(C(=O)N3CCN(CC3)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)12-22-16-6-7-21(13-15(16)4-5-17(22)23)18(24)20-10-8-19(3)9-11-20/h14-16H,4-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: UMWSBTCDZTZQNI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-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): -1.2639488
• LogD (pH = 7.4): 0.028779052
• Log P: 0.14755847
• 摩尔折射率: 94.8861 cm^3
• 极化性: 36.784527 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.01
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2