5-[2-(ethylamino)ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 501397
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(C(=O)CCC1CCNCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H24N2O/c1-2-20-13-12-17-10-11-19(22)21(17)14-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,17,20H,2,10-14H2,1H3
• InChIKey: BQUPLTFDFJABDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethylamino)ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-[2-(ethylamino)ethyl]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 5-[2-(ethylamino)ethyl]-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.761036
• LogD (pH = 7.4): -0.2940474
• Log P: 2.470148
• 摩尔折射率: 90.226 cm^3
• 极化性: 36.487198 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.36
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4