3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-5-(cyclobutylmethoxy)benzoic acid

• ChemBase编号: 755762
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OCC2CCC2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c21-18-10-22(9-17(18)13-4-5-13)19(23)14-6-15(20(24)25)8-16(7-14)26-11-12-2-1-3-12/h6-8,12-13,17-18H,1-5,9-11,21H2,(H,24,25)/t17-,18+/m1/s1
• InChIKey: BBEKUVWMIFEJSV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-5-(cyclobutylmethoxy)benzoic acid
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-5-(cyclobutylmethoxy)benzoic acid
• 别名: 3-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-5-(cyclobutylmethoxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6450298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37279508
• LogD (pH = 7.4): -0.37181035
• Log P: -0.36950463
• 摩尔折射率: 97.4724 cm^3
• 极化性: 37.623558 Å^3
• 极化表面积: 92.86 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: 2
• Log P: 2.7
• LOG S: -4.12
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6