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

• ChemBase编号: 447114
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c(nn(c1)C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cn(nc1C)C)N(C)C
• InChI: InChI=1S/C13H22N4O2/c1-9-10(6-16(4)14-9)7-17-8-11(15(2)3)5-12(17)13(18)19/h6,11-12H,5,7-8H2,1-4H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: UEFHRRYMJARQPM-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1364688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8947573
• LogD (pH = 7.4): -2.6064827
• Log P: -2.6073444
• 摩尔折射率: 84.5112 cm^3
• 极化性: 28.24053 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.89
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4