(3aR,5R,6S,7aS)-2-[4-(4-methylpiperazin-1-yl)benzoyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 419351
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C20H29N3O3/c1-21-6-8-22(9-7-21)17-4-2-14(3-5-17)20(26)23-12-15-10-18(24)19(25)11-16(15)13-23/h2-5,15-16,18-19,24-25H,6-13H2,1H3/t15-,16+,18+,19-
• InChIKey: NSQIQLHHXNWJTE-XHVUQVIVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-[4-(4-methylpiperazin-1-yl)benzoyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-[4-(4-methylpiperazin-1-yl)benzoyl]-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[4-(4-methylpiperazin-1-yl)benzoyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9162822
• LogD (pH = 7.4): -0.19406997
• Log P: 0.32593408
• 摩尔折射率: 102.3235 cm^3
• 极化性: 38.826756 Å^3
• 极化表面积: 67.25 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: -0.58
• LOG S: -2.64
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 2