(3aR,5R,6S,7aS)-2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 523154
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2c(c(n3c(ccc3C)C)ccc2)C)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1cccc(c1C)n1c(C)ccc1C
• InChI: InChI=1S/C22H28N2O3/c1-13-7-8-14(2)24(13)19-6-4-5-18(15(19)3)22(27)23-11-16-9-20(25)21(26)10-17(16)12-23/h4-8,16-17,20-21,25-26H,9-12H2,1-3H3/t16-,17+,20+,21-
• InChIKey: QBQAHMKCFDGLJP-BTYSMDAFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.244833
• LogD (pH = 7.4): 2.2448332
• Log P: 2.2448332
• 摩尔折射率: 116.9378 cm^3
• 极化性: 40.944187 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2