5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-methoxypyridine

• ChemBase编号: 696079
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(CC(c2c(c(OC)ccc2)OC)CC1)Cc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CN1CCC(C1)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H24N2O3/c1-22-17-6-4-5-16(19(17)24-3)15-9-10-21(13-15)12-14-7-8-18(23-2)20-11-14/h4-8,11,15H,9-10,12-13H2,1-3H3
• InChIKey: AHVCJSOWFPAWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-methoxypyridine
• IUPAC传统名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-methoxypyridine
• 别名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.019254182
• LogD (pH = 7.4): 1.750785
• Log P: 2.7229881
• 摩尔折射率: 94.2545 cm^3
• 极化性: 36.505306 Å^3
• 极化表面积: 43.82 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: 2.4
• LOG S: -2.64
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6