3-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 376538
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-16-19(14-22(28)24-12-11-18(26)15-24)23-20(8-5-9-21(23)27)25(16)13-10-17-6-3-2-4-7-17/h2-4,6-7,18,26H,5,8-15H2,1H3/t18-/m0/s1
• InChIKey: BQUFWWDUULOKTG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2-methyl-1-(2-phenylethyl)-6,7-dihydro-5H-indol-4-one
• 别名: 3-{2-[(3S)-3-hydroxy-1-pyrrolidinyl]-2-oxoethyl}-2-methyl-1-(2-phenylethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 14.812511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0977318
• LogD (pH = 7.4): 2.0977318
• Log P: 2.0977318
• 摩尔折射率: 110.3131 cm^3
• 极化性: 41.756428 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.9
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5