(2S,4R)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 721123
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c(n2nccc2)c(cc(c1)C)C
• Canonical SMILES: Cc1cc(CN2C[C@@H](C[C@H]2C(=O)O)N(C)C)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C19H26N4O2/c1-13-8-14(2)18(23-7-5-6-20-23)15(9-13)11-22-12-16(21(3)4)10-17(22)19(24)25/h5-9,16-17H,10-12H2,1-4H3,(H,24,25)/t16-,17+/m1/s1
• InChIKey: VPTGCQISXFMLEY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.9333866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4998814
• LogD (pH = 7.4): -0.05701106
• Log P: -0.051514003
• 摩尔折射率: 99.4604 cm^3
• 极化性: 38.495895 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.5
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5