(2S,4S)-1-benzyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 694966
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(OCC=C)cccc1)Cc1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O2/c1-2-15-34-27-13-7-6-12-24(27)19-30-25-16-26(28(33)31-18-23-11-8-14-29-17-23)32(21-25)20-22-9-4-3-5-10-22/h2-14,17,25-26,30H,1,15-16,18-21H2,(H,31,33)/t25-,26-/m0/s1
• InChIKey: RPNWSXSINPEEQX-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-({[2-(prop-2-en-1-yloxy)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[2-(allyloxy)benzyl]amino}-1-benzyl-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.999906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35801744
• LogD (pH = 7.4): 2.1037955
• Log P: 3.4099665
• 摩尔折射率: 135.1347 cm^3
• 极化性: 52.862682 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -2.87
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11