(3S,4R)-1-[2-(1H-imidazol-1-yl)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 685872
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)CCn1cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)CCn1ccnc1
• InChI: InChI=1S/C17H21N3O2/c1-13-4-2-3-5-14(13)15-10-20(11-16(15)17(21)22)9-8-19-7-6-18-12-19/h2-7,12,15-16H,8-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: IFVJDMRLAIFZNL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5334642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2513704
• LogD (pH = 7.4): -0.810995
• Log P: -0.80101
• 摩尔折射率: 85.1633 cm^3
• 极化性: 32.61863 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.24
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5