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

• ChemBase编号: 473133
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c1(c2c(n(c1C)CCCc1ccccc1)CCCC2=O)CC(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-17-20(15-23(29)25-14-12-19(27)16-25)24-21(10-5-11-22(24)28)26(17)13-6-9-18-7-3-2-4-8-18/h2-4,7-8,19,27H,5-6,9-16H2,1H3/t19-/m1/s1
• InChIKey: HSCJUEVLCAXNHA-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.81252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5423005
• LogD (pH = 7.4): 2.5423005
• Log P: 2.5423005
• 摩尔折射率: 114.9141 cm^3
• 极化性: 43.59846 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.42
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6