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

• ChemBase编号: 475548
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1ncnc1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCCn1ncnc1
• InChI: InChI=1S/C18H22N4O3/c1-13-5-2-3-6-14(13)15-9-21(10-16(15)18(24)25)17(23)7-4-8-22-12-19-11-20-22/h2-3,5-6,11-12,15-16H,4,7-10H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: AQPVVCYUOFZGLC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.26866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10493144
• LogD (pH = 7.4): -1.8348037
• Log P: 1.0605129
• 摩尔折射率: 104.5248 cm^3
• 极化性: 35.213886 Å^3
• 极化表面积: 88.32 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: 1.13
• LOG S: -2.66
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6