(2S,4S)-4-amino-1-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 514697
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1c2ccccc2c(c1C)C#N)N)CC
• InChI: InChI=1S/C21H27N5O2/c1-4-24(5-2)21(28)19-10-15(23)12-26(19)20(27)13-25-14(3)17(11-22)16-8-6-7-9-18(16)25/h6-9,15,19H,4-5,10,12-13,23H2,1-3H3/t15-,19-/m0/s1
• InChIKey: QEVKKNHZOINOFU-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(3-cyano-2-methylindol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.404905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2747884
• LogD (pH = 7.4): -1.0729728
• Log P: 0.6649173
• 摩尔折射率: 108.0718 cm^3
• 极化性: 42.60081 Å^3
• 极化表面积: 95.36 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: 1.19
• LOG S: -3.26
• 极化表面积: 95.36 Å^2
• 可自由旋转的化学键: 5