(2S,4R)-4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 584063
• 分子式: C24H31ClFN3O2
• 平均质量: 447.9732432
• 单一同位素质量: 447.20888315
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1c(ccc(c1)Cl)O)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cc(Cl)ccc1O)C
• InChI: InChI=1S/C24H31ClFN3O2/c1-16(2)14-29-15-20(28-13-18-11-19(25)7-8-23(18)30)12-22(29)24(31)27-10-9-17-5-3-4-6-21(17)26/h3-8,11,16,20,22,28,30H,9-10,12-15H2,1-2H3,(H,27,31)/t20-,22+/m1/s1
• InChIKey: DEYVKNKLHGMXGJ-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(5-chloro-2-hydroxybenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 7.7717376
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.98723185
• LogD (pH = 7.4): 2.72637
• Log P: 3.1833484
• 摩尔折射率: 122.5544 cm^3
• 极化性: 47.670948 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 5.12
• LOG S: -4.31
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8