3-methoxy-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 369950
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CC(CC1)OC)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: COC1CCN(C1)C(=O)Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-24-17-11-13-22(14-17)19(23)21-18-8-3-2-6-15(18)9-10-16-7-4-5-12-20-16/h2-8,12,17H,9-11,13-14H2,1H3,(H,21,23)
• InChIKey: SAYYWTIIPOMSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 3-methoxy-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}pyrrolidine-1-carboxamide
• 别名: 3-methoxy-N-[2-(2-pyridin-2-ylethyl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.473891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0943477
• LogD (pH = 7.4): 2.4123185
• Log P: 2.4185953
• 摩尔折射率: 94.7587 cm^3
• 极化性: 35.89603 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: 1.4
• LOG S: -1.47
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5