1-[2-(4-methoxyphenyl)ethyl]-4-[(pyridin-3-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 366991
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)CC(C1)NCc1cnccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1cccnc1
• InChI: InChI=1S/C19H23N3O2/c1-24-18-6-4-15(5-7-18)8-10-22-14-17(11-19(22)23)21-13-16-3-2-9-20-12-16/h2-7,9,12,17,21H,8,10-11,13-14H2,1H3
• InChIKey: MYBXIKUXVYFOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-4-[(pyridin-3-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-4-[(pyridin-3-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-4-[(3-pyridinylmethyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1773915
• LogD (pH = 7.4): 0.5531426
• Log P: 1.413033
• 摩尔折射率: 93.0807 cm^3
• 极化性: 36.434246 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -1.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6