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

• ChemBase编号: 501554
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1(c2c(c(c1C)CC(=O)N1C[C@H](CC1)O)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-15-18(12-21(27)23-11-10-17(25)14-23)22-19(8-5-9-20(22)26)24(15)13-16-6-3-2-4-7-16/h2-4,6-7,17,25H,5,8-14H2,1H3/t17-/m0/s1
• InChIKey: LMHPYUJRXNJUOV-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.812365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8090706
• LogD (pH = 7.4): 1.8090706
• Log P: 1.8090706
• 摩尔折射率: 105.5581 cm^3
• 极化性: 39.992523 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.2
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4