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

• ChemBase编号: 354446
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1c(C)n[nH]c1C)N(C)C
• InChI: InChI=1S/C16H26N4O3/c1-10-13(11(2)18-17-10)6-7-15(21)20-9-12(19(3)4)8-14(20)16(22)23-5/h12,14H,6-9H2,1-5H3,(H,17,18)/t12-,14+/m1/s1
• InChIKey: GHPFVDIKPOJRAU-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4580755
• LogD (pH = 7.4): -0.68141925
• Log P: 0.13376781
• 摩尔折射率: 88.1955 cm^3
• 极化性: 33.721844 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.37
• LOG S: -1.87
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6