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

• ChemBase编号: 526536
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1)N1CCN(CC1)C
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H32N4O3/c1-19-9-11-20(12-10-19)18(25)21-8-6-16-15(14-21)4-5-17(24)22(16)7-2-3-13-23/h15-16,23H,2-14H2,1H3/t15-,16+/m0/s1
• InChIKey: WFWTUPJKXANSRG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6210313
• LogD (pH = 7.4): -1.3283037
• Log P: -1.2095243
• 摩尔折射率: 96.9442 cm^3
• 极化性: 37.426838 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.14
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4