(2S,4R)-4-amino-1-(4-chloro-1-methyl-1H-indole-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 529408
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)n(c2c(c1)c(Cl)ccc2)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(n1C)cccc2Cl)N)CC
• InChI: InChI=1S/C19H25ClN4O2/c1-4-23(5-2)18(25)17-9-12(21)11-24(17)19(26)16-10-13-14(20)7-6-8-15(13)22(16)3/h6-8,10,12,17H,4-5,9,11,21H2,1-3H3/t12-,17+/m1/s1
• InChIKey: BUZJBETYXXBSNK-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(4-chloro-1-methyl-1H-indole-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(4-chloro-1-methylindole-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.39219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6267302
• LogD (pH = 7.4): -0.42464623
• Log P: 1.3129052
• 摩尔折射率: 103.0544 cm^3
• 极化性: 40.587463 Å^3
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.4
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 4