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

• ChemBase编号: 413753
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC(=O)OC)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: COC(=O)CN(C(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)CC(C)C)C
• InChI: InChI=1S/C21H32N2O4/c1-13(2)11-23-14(3)15(8-18(25)22(6)12-19(26)27-7)20-16(23)9-21(4,5)10-17(20)24/h13H,8-12H2,1-7H3
• InChIKey: GEKWQIKNTBBHDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.381489
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2817445
• LogD (pH = 7.4): 2.2817445
• Log P: 2.2817445
• 摩尔折射率: 105.7082 cm^3
• 极化性: 40.49519 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: 3.53
• LOG S: -4.19
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5