(2S,4S)-4-amino-1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 468074
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)CC(=O)Nc1c(nn(c1)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC(=O)Nc1cn(nc1C)C)N)CC
• InChI: InChI=1S/C16H28N6O2/c1-5-21(6-2)16(24)14-7-12(17)8-22(14)10-15(23)18-13-9-20(4)19-11(13)3/h9,12,14H,5-8,10,17H2,1-4H3,(H,18,23)/t12-,14-/m0/s1
• InChIKey: DYYQMDYBHQECSM-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[(1,3-dimethylpyrazol-4-yl)carbamoyl]methyl}-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.329496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0691557
• LogD (pH = 7.4): -2.8017423
• Log P: -1.143132
• 摩尔折射率: 105.304 cm^3
• 极化性: 35.672142 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.02
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 6