(2S,4R)-4-{[(3-phenoxyphenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 333631
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(Oc2ccccc2)ccc1)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C24H33N3O2/c1-17(2)26-24(28)23-14-20(16-27(23)18(3)4)25-15-19-9-8-12-22(13-19)29-21-10-6-5-7-11-21/h5-13,17-18,20,23,25H,14-16H2,1-4H3,(H,26,28)/t20-,23+/m1/s1
• InChIKey: UJLSKKIHJSNGRI-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(3-phenoxyphenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,1-diisopropyl-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N,1-diisopropyl-4-[(3-phenoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.436061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30741015
• LogD (pH = 7.4): 1.957072
• Log P: 3.6521673
• 摩尔折射率: 117.0161 cm^3
• 极化性: 46.306843 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.77
• LOG S: -3.26
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6