(3S,4S)-4-cyclopropyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 346954
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C17H18N4O3/c22-16(12-4-2-1-3-11(12)15-18-9-19-20-15)21-7-13(10-5-6-10)14(8-21)17(23)24/h1-4,9-10,13-14H,5-8H2,(H,23,24)(H,18,19,20)/t13-,14+/m0/s1
• InChIKey: JGOFVOAUBUVJEX-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9495866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.075931005
• LogD (pH = 7.4): -1.5943799
• Log P: 1.6367476
• 摩尔折射率: 98.6483 cm^3
• 极化性: 33.189434 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.75
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4