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

• ChemBase编号: 711631
• 分子式: C32H34N4O2
• 平均质量: 506.63796
• 单一同位素质量: 506.26817635
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc2c(c1CN[C@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NCc1cccnc1)cccc2
• InChI: InChI=1S/C32H34N4O2/c1-38-31-16-15-26-13-5-6-14-28(26)29(31)22-34-27-19-30(32(37)35-21-25-11-7-17-33-20-25)36(23-27)18-8-12-24-9-3-2-4-10-24/h2-17,20,27,30,34H,18-19,21-23H2,1H3,(H,35,37)/b12-8+/t27-,30-/m0/s1
• InChIKey: FAZPMNMGNVDHEZ-WHXDXNHGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1420405
• LogD (pH = 7.4): 2.7188818
• Log P: 4.278109
• 摩尔折射率: 152.7408 cm^3
• 极化性: 60.50454 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.84
• LOG S: -4.89
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9