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

• ChemBase编号: 447946
• 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)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C)NC1CSCC1
• InChI: InChI=1S/C20H30N2O2S/c1-12(2)22-13(3)15(8-18(24)21-14-6-7-25-11-14)19-16(22)9-20(4,5)10-17(19)23/h12,14H,6-11H2,1-5H3,(H,21,24)
• InChIKey: NAZUJVVFWQHXNJ-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-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-(thiolan-3-yl)acetamide
• 别名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.657883
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6000638
• LogD (pH = 7.4): 2.6000638
• Log P: 2.6000638
• 摩尔折射率: 105.1227 cm^3
• 极化性: 40.205315 Å^3
• 极化表面积: 51.1 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: 3.11
• LOG S: -5.54
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3