(3S,4R)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 781139
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1c(ncc1)C)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCCn1ccnc1C
• InChI: InChI=1S/C19H23N3O3/c1-14-20-9-11-21(14)10-5-8-18(23)22-12-16(17(13-22)19(24)25)15-6-3-2-4-7-15/h2-4,6-7,9,11,16-17H,5,8,10,12-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: NYNVAIKQZVTNRF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3247366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15498957
• LogD (pH = 7.4): -0.49060416
• Log P: -0.17959915
• 摩尔折射率: 93.6983 cm^3
• 极化性: 36.078144 Å^3
• 极化表面积: 75.43 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: 1.4
• LOG S: -2.88
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6