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

• ChemBase编号: 472392
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C1CCCCC1)C)CC(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-15-18(11-21(28)24-10-9-17(26)14-24)22-19(12-23(2,3)13-20(22)27)25(15)16-7-5-4-6-8-16/h16-17,26H,4-14H2,1-3H3/t17-/m1/s1
• InChIKey: PUCAUWLOXBJIIH-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.826278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4709342
• LogD (pH = 7.4): 2.4709342
• Log P: 2.4709342
• 摩尔折射率: 110.9834 cm^3
• 极化性: 42.5627 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.79
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3