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

• ChemBase编号: 622027
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: n1(c2c(c(c1C)CC(=O)N1[C@H](C(=O)N)CCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N1CCC[C@H]1C(=O)N)C
• InChI: InChI=1S/C22H33N3O3/c1-13(2)12-25-14(3)15(20-17(25)10-22(4,5)11-18(20)26)9-19(27)24-8-6-7-16(24)21(23)28/h13,16H,6-12H2,1-5H3,(H2,23,28)/t16-/m0/s1
• InChIKey: NFEMNEQGXHBKQW-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.686919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9466615
• LogD (pH = 7.4): 1.9466615
• Log P: 1.9466615
• 摩尔折射率: 110.0476 cm^3
• 极化性: 42.04589 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.78
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 4