3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 603508
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(O)CCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCCC(C1)O)C
• InChI: InChI=1S/C22H34N2O3/c1-14(2)12-24-15(3)17(9-20(27)23-8-6-7-16(25)13-23)21-18(24)10-22(4,5)11-19(21)26/h14,16,25H,6-13H2,1-5H3
• InChIKey: FPESMPGSRVQQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-2,6,6-trimethyl-1-(2-methylpropyl)-5,7-dihydroindol-4-one
• 别名: 3-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-1-isobutyl-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 14.866154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4333296
• LogD (pH = 7.4): 2.4333296
• Log P: 2.4333296
• 摩尔折射率: 108.358 cm^3
• 极化性: 41.44885 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.63
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4