(2S)-2-(methoxymethyl)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 768039
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C20H23N3O2/c1-25-15-19-9-5-13-23(19)20(24)22-18-8-4-6-16(14-18)10-11-17-7-2-3-12-21-17/h2-4,6-8,10-12,14,19H,5,9,13,15H2,1H3,(H,22,24)/b11-10+/t19-/m0/s1
• InChIKey: HQNPKQOTKXAIJK-VYENPZKTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(methoxymethyl)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(methoxymethyl)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}pyrrolidine-1-carboxamide
• 别名: (2S)-2-(methoxymethyl)-N-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.272194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0412495
• LogD (pH = 7.4): 3.0983975
• Log P: 3.0991814
• 摩尔折射率: 100.4966 cm^3
• 极化性: 37.79951 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.54
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5