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

• ChemBase编号: 435186
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c12c(n(c(c1CC(=O)N[C@@H](C(=O)OC)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N[C@@H](C(=O)OC)C
• InChI: InChI=1S/C20H30N2O4/c1-7-8-22-13(3)14(9-17(24)21-12(2)19(25)26-6)18-15(22)10-20(4,5)11-16(18)23/h12H,7-11H2,1-6H3,(H,21,24)/t12-/m1/s1
• InChIKey: MTTKJAVTPPYTKI-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.568007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2618597
• LogD (pH = 7.4): 2.261857
• Log P: 2.2618597
• 摩尔折射率: 100.8338 cm^3
• 极化性: 38.658344 Å^3
• 极化表面积: 77.4 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: 1
• Log P: 3.23
• LOG S: -5.38
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 4