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

• ChemBase编号: 512778
• 分子式: C30H36N4O
• 平均质量: 468.63304
• 单一同位素质量: 468.28891179
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(cc1)C(C)C)C/C=C/c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)CN[C@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C30H36N4O/c1-23(2)27-14-12-25(13-15-27)20-32-28-18-29(30(35)33-21-26-10-6-16-31-19-26)34(22-28)17-7-11-24-8-4-3-5-9-24/h3-16,19,23,28-29,32H,17-18,20-22H2,1-2H3,(H,33,35)/b11-7+/t28-,29-/m0/s1
• InChIKey: UUBDXTPEPMLQCS-PJLXGWBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4547501
• LogD (pH = 7.4): 2.8089426
• Log P: 4.691313
• 摩尔折射率: 144.0182 cm^3
• 极化性: 55.9067 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.18
• LOG S: -5.15
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9