(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 714457
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1c[nH]nc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H21N3O5/c23-18(3-1-2-12-7-20-21-8-12)22-9-14(15(10-22)19(24)25)13-4-5-16-17(6-13)27-11-26-16/h4-8,14-15H,1-3,9-11H2,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: BRGZQARDHSLJME-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.781357
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3819745
• LogD (pH = 7.4): -1.9255164
• Log P: 1.2352777
• 摩尔折射率: 95.831 cm^3
• 极化性: 36.84044 Å^3
• 极化表面积: 104.75 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 6