(2S,4R)-1-[2-(3-acetyl-7-ethyl-1H-indol-1-yl)acetyl]-4-amino-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 711814
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(cc(c2c1c(ccc2)CC)C(=O)C)CC(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1cc(c2c1c(CC)ccc2)C(=O)C)N
• InChI: InChI=1S/C20H26N4O3/c1-4-13-6-5-7-15-16(12(2)25)10-23(19(13)15)11-18(26)24-9-14(21)8-17(24)20(27)22-3/h5-7,10,14,17H,4,8-9,11,21H2,1-3H3,(H,22,27)/t14-,17+/m1/s1
• InChIKey: WAKSJVMETQNMBY-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[2-(3-acetyl-7-ethyl-1H-indol-1-yl)acetyl]-4-amino-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[2-(3-acetyl-7-ethylindol-1-yl)acetyl]-4-amino-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-[(3-acetyl-7-ethyl-1H-indol-1-yl)acetyl]-4-amino-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.212657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7055461
• LogD (pH = 7.4): -1.3627346
• Log P: 0.18760538
• 摩尔折射率: 102.8516 cm^3
• 极化性: 40.8227 Å^3
• 极化表面积: 97.43 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: 2
• Log P: 0.31
• LOG S: -3.48
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 5