(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 607664
• 分子式: C25H31F2N3O3
• 平均质量: 459.5287464
• 单一同位素质量: 459.23334831
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c(cc(cc1)F)F)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(cc1F)F)C
• InChI: InChI=1S/C25H31F2N3O3/c1-16(2)13-30-14-20(29-12-18-4-5-19(26)10-21(18)27)11-22(30)25(31)28-8-7-17-3-6-23-24(9-17)33-15-32-23/h3-6,9-10,16,20,22,29H,7-8,11-15H2,1-2H3,(H,28,31)/t20-,22+/m1/s1
• InChIKey: FNQJSCKSBADSBV-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorobenzyl)amino]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.328165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6705931
• LogD (pH = 7.4): 2.6637764
• Log P: 3.771189
• 摩尔折射率: 121.752 cm^3
• 极化性: 47.358868 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 4.48
• LOG S: -3.9
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8