2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 377389
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)CC(=O)NCc1ncccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1CC(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-24-17-8-4-6-15(12-17)18-9-5-11-22(18)14-19(23)21-13-16-7-2-3-10-20-16/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,21,23)
• InChIKey: DMSSHPMPDPYAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.667157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09387048
• LogD (pH = 7.4): 1.4557956
• Log P: 1.7055252
• 摩尔折射率: 93.0121 cm^3
• 极化性: 36.432583 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6