1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 676905
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1C[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)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H26N2O3/c1-13-8-14-4-2-3-5-17(14)22(13)7-6-20(25)21-11-15-9-18(23)19(24)10-16(15)12-21/h2-5,8,15-16,18-19,23-24H,6-7,9-12H2,1H3/t15-,16+,18-,19-/m0/s1
• InChIKey: DCTDHWYIGQOVRC-NBMJBFSESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: (3aR*,5S*,6S*,7aS*)-2-[3-(2-methyl-1H-indol-1-yl)propanoyl]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): 0.9501831
• LogD (pH = 7.4): 0.95018303
• Log P: 0.95018315
• 摩尔折射率: 96.5055 cm^3
• 极化性: 38.537178 Å^3
• 极化表面积: 65.7 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: 2
• Log P: 1.76
• LOG S: -3.2
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3