(2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 717076
• 分子式: C31H38ClN5O
• 平均质量: 532.11932
• 单一同位素质量: 531.27648854
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NC/C(=C/c1ccccc1)/Cl)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NC/C(=C/c1ccccc1)/Cl)CC
• InChI: InChI=1S/C31H38ClN5O/c1-3-36(4-2)29-14-12-25(13-15-29)22-37-23-28(34-21-27(32)17-24-9-6-5-7-10-24)18-30(37)31(38)35-20-26-11-8-16-33-19-26/h5-17,19,28,30,34H,3-4,18,20-23H2,1-2H3,(H,35,38)/b27-17-/t28-,30-/m0/s1
• InChIKey: CWGQMQQQHQQWTA-KKWGCZQWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-1-[4-(diethylamino)benzyl]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.529655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7808104
• LogD (pH = 7.4): 3.9697375
• Log P: 4.5047264
• 摩尔折射率: 158.4694 cm^3
• 极化性: 60.741074 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.35
• LOG S: -5.69
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 9