(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 440425
• 分子式: C29H34ClN5O
• 平均质量: 504.06616
• 单一同位素质量: 503.24518841
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)Cc1c(Cl)cccc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN[C@H]1C[C@H](N(C1)Cc1ccccc1Cl)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C29H34ClN5O/c1-34(2)26-13-11-22(12-14-26)7-6-16-32-25-17-28(29(36)33-19-23-8-5-15-31-18-23)35(21-25)20-24-9-3-4-10-27(24)30/h3-15,18,25,28,32H,16-17,19-21H2,1-2H3,(H,33,36)/b7-6+/t25-,28-/m0/s1
• InChIKey: BFLFGVKOGQFDDC-XDQQXXSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.536835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.946647
• LogD (pH = 7.4): 2.5585473
• Log P: 4.158392
• 摩尔折射率: 149.0608 cm^3
• 极化性: 57.092445 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.45
• LOG S: -5.28
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 9