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

• ChemBase编号: 586486
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(OC)ccc1)C/C=C/c1ccccc1
• Canonical SMILES: COc1cccc(c1)CN[C@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H32N4O2/c1-34-26-13-5-10-23(16-26)19-30-25-17-27(28(33)31-20-24-11-6-14-29-18-24)32(21-25)15-7-12-22-8-3-2-4-9-22/h2-14,16,18,25,27,30H,15,17,19-21H2,1H3,(H,31,33)/b12-7+/t25-,27-/m0/s1
• InChIKey: HBNHTCHAKRXXQA-JDNYJCGDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0506525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.100645825
• LogD (pH = 7.4): 1.5787631
• Log P: 3.2886324
• 摩尔折射率: 136.2906 cm^3
• 极化性: 52.940628 Å^3
• 极化表面积: 66.49 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: 5
• 质子供体: 2
• Log P: 3.67
• LOG S: -3.72
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9