(2S)-1-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 529960
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C21H31N3O3/c1-5-8-23-13(2)14(19-16(23)11-21(3,4)12-17(19)25)10-18(26)24-9-6-7-15(24)20(22)27/h15H,5-12H2,1-4H3,(H2,22,27)/t15-/m0/s1
• InChIKey: VCPOACSXEPLQNH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: 1-[(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.687077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5816886
• LogD (pH = 7.4): 1.5816886
• Log P: 1.5816886
• 摩尔折射率: 105.576 cm^3
• 极化性: 40.207947 Å^3

Provided by Chembridge

• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.9