(2S,4S)-4-amino-1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 861642
• 分子式: C17H25ClN4O3
• 平均质量: 368.8584
• 单一同位素质量: 368.16151836
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)N)CC
• InChI: InChI=1S/C17H25ClN4O3/c1-5-21(6-2)16(24)12-7-11(19)8-22(12)17(25)13-9(3)14(18)10(4)20-15(13)23/h11-12H,5-8,19H2,1-4H3,(H,20,23)/t11-,12-/m0/s1
• InChIKey: XGQCKNWMQHKKNA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.786574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5425656
• LogD (pH = 7.4): -2.3296213
• Log P: -1.0461773
• 摩尔折射率: 98.0116 cm^3
• 极化性: 37.15351 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.41
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4