ethyl 2-{3-[2-(quinolin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}acetate

• ChemBase编号: 793860
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(CC(c2cc(c3cc4c(nc3)cccc4)ncc2)CC1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCC(C1)c1ccnc(c1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-2-27-22(26)15-25-10-8-18(14-25)16-7-9-23-21(12-16)19-11-17-5-3-4-6-20(17)24-13-19/h3-7,9,11-13,18H,2,8,10,14-15H2,1H3
• InChIKey: CPZVWTGXOIQZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-[2-(quinolin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}acetate
• IUPAC传统名: ethyl 2-{3-[2-(quinolin-3-yl)pyridin-4-yl]pyrrolidin-1-yl}acetate
• 别名: ethyl [3-(2-quinolin-3-ylpyridin-4-yl)pyrrolidin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.600174
• LogD (pH = 7.4): 2.9248588
• Log P: 3.048487
• 摩尔折射率: 104.2266 cm^3
• 极化性: 43.28498 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 3.63
• LOG S: -3.93
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6