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

• ChemBase编号: 703189
• 分子式: C25H27ClN4O
• 平均质量: 434.96108
• 单一同位素质量: 434.18733918
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccccc1Cl)NCc1cccnc1
• InChI: InChI=1S/C25H27ClN4O/c26-23-11-5-4-10-21(23)16-28-22-13-24(25(31)29-15-20-9-6-12-27-14-20)30(18-22)17-19-7-2-1-3-8-19/h1-12,14,22,24,28H,13,15-18H2,(H,29,31)/t22-,24-/m0/s1
• InChIKey: JOIULDMDRPMRNN-UPVQGACJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47986865
• LogD (pH = 7.4): 2.2918108
• Log P: 3.4404325
• 摩尔折射率: 124.3136 cm^3
• 极化性: 48.74767 Å^3
• 极化表面积: 57.26 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: 3.83
• LOG S: -3.35
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8