(2S,4S)-1-benzyl-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 790167
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C27H32N4O/c1-20-10-11-21(2)24(13-20)17-29-25-14-26(27(32)30-16-23-9-6-12-28-15-23)31(19-25)18-22-7-4-3-5-8-22/h3-13,15,25-26,29H,14,16-19H2,1-2H3,(H,30,32)/t25-,26-/m0/s1
• InChIKey: CHHCLIWXWQKDLA-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(2,5-dimethylbenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.244546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56074977
• LogD (pH = 7.4): 1.9232372
• Log P: 3.8632307
• 摩尔折射率: 129.5912 cm^3
• 极化性: 50.446735 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: 4.07
• LOG S: -3.75
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8