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

• ChemBase编号: 542519
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)CCCn1ncc(c1)C)C(=O)O
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H25N3O2/c1-14-10-20-22(11-14)9-5-8-21-12-17(18(13-21)19(23)24)16-7-4-3-6-15(16)2/h3-4,6-7,10-11,17-18H,5,8-9,12-13H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: YHPSFKPUCAMGJX-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.462443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05584929
• LogD (pH = 7.4): 0.058284964
• Log P: 0.058729656
• 摩尔折射率: 106.1218 cm^3
• 极化性: 36.217113 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.19
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6