N-(thiolan-3-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 585838
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: c12c(n(c(c1CC(=O)NC1CCSC1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC1CSCC1
• InChI: InChI=1S/C20H30N2O2S/c1-5-7-22-13(2)15(9-18(24)21-14-6-8-25-12-14)19-16(22)10-20(3,4)11-17(19)23/h14H,5-12H2,1-4H3,(H,21,24)
• InChIKey: ORBIIKZKJFIDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(thiolan-3-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(thiolan-3-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(tetrahydro-3-thienyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.659586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.706011
• LogD (pH = 7.4): 2.706011
• Log P: 2.706011
• 摩尔折射率: 105.2279 cm^3
• 极化性: 40.20554 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: 3.33
• LOG S: -5.8
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3