methyl 4-({[(3R,5S)-5-{[2-(2-fluorophenyl)ethyl]carbamoyl}-1-(2-methylpropyl)pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 493309
• 分子式: C26H34FN3O3
• 平均质量: 455.5648632
• 单一同位素质量: 455.25842018
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1ccc(C(=O)OC)cc1)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)CC(C)C
• InChI: InChI=1S/C26H34FN3O3/c1-18(2)16-30-17-22(29-15-19-8-10-21(11-9-19)26(32)33-3)14-24(30)25(31)28-13-12-20-6-4-5-7-23(20)27/h4-11,18,22,24,29H,12-17H2,1-3H3,(H,28,31)/t22-,24+/m1/s1
• InChIKey: PEADENOBLXZZID-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3R,5S)-5-{[2-(2-fluorophenyl)ethyl]carbamoyl}-1-(2-methylpropyl)pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3R,5S)-5-{[2-(2-fluorophenyl)ethyl]carbamoyl}-1-(2-methylpropyl)pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[(3R,5S)-5-({[2-(2-fluorophenyl)ethyl]amino}carbonyl)-1-isobutyl-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.92529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5866162
• LogD (pH = 7.4): 2.3803444
• Log P: 4.0087304
• 摩尔折射率: 127.794 cm^3
• 极化性: 49.620747 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.66
• LOG S: -4.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9