methyl 2-[N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]acetate

• ChemBase编号: 427665
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(CC(=O)OC)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(CC(=O)OC)C
• InChI: InChI=1S/C20H30N2O4/c1-7-8-22-13(2)14(9-17(24)21(5)12-18(25)26-6)19-15(22)10-20(3,4)11-16(19)23/h7-12H2,1-6H3
• InChIKey: JBBVUDMGMFZMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]acetate
• IUPAC传统名: methyl 2-[N-methyl-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamido]acetate
• 别名: methyl N-methyl-N-[(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]glycinate

理论计算性质

JChem

• Acid pKa: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9167715
• LogD (pH = 7.4): 1.9167715
• Log P: 1.9167715
• 摩尔折射率: 101.2366 cm^3
• 极化性: 38.658344 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.11
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4