(3S,4R)-4-(2-methoxyphenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 612265
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](c2c(OC)cccc2)C1)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-4-9-23-14(2)15(10-21-23)11-22-12-17(18(13-22)20(24)25)16-7-5-6-8-19(16)26-3/h5-8,10,17-18H,4,9,11-13H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: RCGBRKWSOJRUDN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.184198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18485549
• LogD (pH = 7.4): -0.18869561
• Log P: -0.18381424
• 摩尔折射率: 112.5831 cm^3
• 极化性: 38.810898 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.97
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7