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

• ChemBase编号: 840865
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)c1cc(CN2[C@@H](C[C@H](C2)N(C)C)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)n1nc(cc1C)C)N(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-9-15(2)24(21-14)17-8-6-7-16(10-17)12-23-13-18(22(3)4)11-19(23)20(25)26-5/h6-10,18-19H,11-13H2,1-5H3/t18-,19+/m1/s1
• InChIKey: VHHCLSVETAPTQU-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9594553
• LogD (pH = 7.4): 0.7196584
• Log P: 2.1340725
• 摩尔折射率: 103.8883 cm^3
• 极化性: 40.59288 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.85
• LOG S: -3.23
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6