(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 761235
• 分子式: C21H25ClFN3O
• 平均质量: 389.8941032
• 单一同位素质量: 389.16701834
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(F)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H25ClFN3O/c1-2-24-21(27)20-11-18(25-12-15-7-9-17(23)10-8-15)14-26(20)13-16-5-3-4-6-19(16)22/h3-10,18,20,25H,2,11-14H2,1H3,(H,24,27)/t18-,20-/m0/s1
• InChIKey: IUZZCXJWOJPURL-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-N-ethyl-4-[(4-fluorobenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.531312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3393221
• LogD (pH = 7.4): 1.7614173
• Log P: 3.4331417
• 摩尔折射率: 106.8229 cm^3
• 极化性: 41.54391 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.12
• LOG S: -3.35
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6