N-cyclopropyl-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 486967
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC1CC1)C
• InChI: InChI=1S/C20H30N2O2/c1-12(2)11-22-13(3)15(8-18(24)21-14-6-7-14)19-16(22)9-20(4,5)10-17(19)23/h12,14H,6-11H2,1-5H3,(H,21,24)
• InChIKey: YSSUKQHBDXKWSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7507925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8997555
• LogD (pH = 7.4): 2.8997555
• Log P: 2.8997555
• 摩尔折射率: 97.169 cm^3
• 极化性: 37.142796 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.99
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4