(4aS,8aS)-2-[4-(4-methylpiperazin-1-yl)benzoyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 628704
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C20H30N4O2/c1-22-10-12-23(13-11-22)18-4-2-16(3-5-18)19(25)24-9-7-20(26)6-8-21-14-17(20)15-24/h2-5,17,21,26H,6-15H2,1H3/t17-,20-/m0/s1
• InChIKey: OOGJWESZFAZMIA-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[4-(4-methylpiperazin-1-yl)benzoyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[4-(4-methylpiperazin-1-yl)benzoyl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[4-(4-methylpiperazin-1-yl)benzoyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.443878
• LogD (pH = 7.4): -2.7148135
• Log P: -0.013912528
• 摩尔折射率: 104.3352 cm^3
• 极化性: 39.724834 Å^3
• 极化表面积: 59.05 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: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.0
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 2