(3S,4R)-4-(3-methoxyphenyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 834312
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O4/c1-4-8-23-13(2)16(10-21-23)19(24)22-11-17(18(12-22)20(25)26)14-6-5-7-15(9-14)27-3/h5-7,9-10,17-18H,4,8,11-12H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: XBPJOMATHHTGAC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8516662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24823686
• LogD (pH = 7.4): -1.3358275
• Log P: 1.9035449
• 摩尔折射率: 112.9122 cm^3
• 极化性: 38.322773 Å^3
• 极化表面积: 84.66 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: 1.73
• LOG S: -3.39
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6