(2S,4S)-4-amino-1-{1-[(3,4-dimethylphenyl)amino]cyclohexanecarbonyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 685311
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)C2(Nc3cc(c(cc3)C)C)CCCCC2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1(CCCCC1)Nc1ccc(c(c1)C)C)N
• InChI: InChI=1S/C21H32N4O2/c1-14-7-8-17(11-15(14)2)24-21(9-5-4-6-10-21)20(27)25-13-16(22)12-18(25)19(26)23-3/h7-8,11,16,18,24H,4-6,9-10,12-13,22H2,1-3H3,(H,23,26)/t16-,18-/m0/s1
• InChIKey: SHGQGRFKJJYARN-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{1-[(3,4-dimethylphenyl)amino]cyclohexanecarbonyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{1-[(3,4-dimethylphenyl)amino]cyclohexanecarbonyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-({1-[(3,4-dimethylphenyl)amino]cyclohexyl}carbonyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.713462
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.064466
• LogD (pH = 7.4): 0.13866265
• Log P: 1.8765683
• 摩尔折射率: 108.1536 cm^3
• 极化性: 41.423172 Å^3
• 极化表面积: 87.46 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: 3
• Log P: 1.75
• LOG S: -3.41
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4