(2S,4R)-4-{[(3-fluorophenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 839562
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1cccc(c1)F
• InChI: InChI=1S/C24H26FN3O/c1-26-24(29)23-13-22(27-14-17-5-4-8-21(25)12-17)16-28(23)15-18-9-10-19-6-2-3-7-20(19)11-18/h2-12,22-23,27H,13-16H2,1H3,(H,26,29)/t22-,23+/m1/s1
• InChIKey: JAPNUPJZVNOHBU-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(3-fluorophenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(3-fluorophenyl)methyl]amino}-N-methyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3-fluorobenzyl)amino]-N-methyl-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.152774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.272389
• LogD (pH = 7.4): 1.8497142
• Log P: 3.461766
• 摩尔折射率: 113.7197 cm^3
• 极化性: 45.361286 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.05
• LOG S: -3.39
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6