4-{4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 429690
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H26N2O3/c1-23(2,27)13-12-16-4-6-18(7-5-16)22(26)25-14-20(21(24)15-25)17-8-10-19(28-3)11-9-17/h4-11,20-21,27H,14-15,24H2,1-3H3/t20-,21+/m1/s1
• InChIKey: IZIGIVZIVBNPKT-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.709633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6265757
• LogD (pH = 7.4): 0.6775648
• Log P: 2.2815585
• 摩尔折射率: 107.9256 cm^3
• 极化性: 42.152405 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5