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

• ChemBase编号: 475210
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1)N1CCN(CC1)C
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H32N4O2/c1-3-4-8-22-16-7-9-21(14-15(16)5-6-17(22)23)18(24)20-12-10-19(2)11-13-20/h15-16H,3-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: SSZKZYBCKFLNKF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-(4-methylpiperazine-1-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-(4-methylpiperazine-1-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(4-methylpiperazin-1-yl)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): -1.1843526
• LogD (pH = 7.4): 0.10837489
• Log P: 0.2271543
• 摩尔折射率: 95.0155 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.17
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3