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

• ChemBase编号: 464471
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)N1[C@H](CO)CCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-16-19(13-22(28)24-12-6-9-18(24)15-26)23-20(10-5-11-21(23)27)25(16)14-17-7-3-2-4-8-17/h2-4,7-8,18,26H,5-6,9-15H2,1H3/t18-/m0/s1
• InChIKey: FQPNFYKWLABYSK-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3264332
• LogD (pH = 7.4): 2.3264332
• Log P: 2.3264332
• 摩尔折射率: 110.2027 cm^3
• 极化性: 41.833195 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: 3.85
• LOG S: -4.54
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5