1-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-1H-indole-3-carboxamide

• ChemBase编号: 822250
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C(=O)N
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)Cn1cc(c2c1cccc2)C(=O)N
• InChI: InChI=1S/C19H23N3O4/c20-19(26)14-9-21(15-4-2-1-3-13(14)15)10-18(25)22-7-11-5-16(23)17(24)6-12(11)8-22/h1-4,9,11-12,16-17,23-24H,5-8,10H2,(H2,20,26)/t11-,12+,16+,17-
• InChIKey: BTOGXXYUHPCERT-PRRDBKRISA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-1H-indole-3-carboxamide
• IUPAC传统名: 1-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-oxoethyl}indole-3-carboxamide
• 别名: 1-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-oxoethyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83545
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6357508
• LogD (pH = 7.4): -0.6357507
• Log P: -0.6357506
• 摩尔折射率: 95.7348 cm^3
• 极化性: 37.78649 Å^3
• 极化表面积: 108.79 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: 4
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.77
• 极化表面积: 108.79 Å^2
• 可自由旋转的化学键: 3