(2S)-1-acetyl-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 402214
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1([C@H](C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)CCC1)C(=O)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C20H23N3O4/c1-14(24)23-12-6-8-16(23)19(25)22-13-15-7-5-11-21-20(15)27-18-10-4-3-9-17(18)26-2/h3-5,7,9-11,16H,6,8,12-13H2,1-2H3,(H,22,25)/t16-/m0/s1
• InChIKey: CQORRGJSSJYPGG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S*)-1-acetyl-N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.621878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3733517
• LogD (pH = 7.4): 1.3734077
• Log P: 1.3734084
• 摩尔折射率: 99.8223 cm^3
• 极化性: 38.715496 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.14
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5