3-chloro-4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 630892
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: N1(Cc2c(Cl)cncc2)CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C18H21ClN2O2/c1-22-17-5-3-4-15(18(17)23-2)13-7-9-21(11-13)12-14-6-8-20-10-16(14)19/h3-6,8,10,13H,7,9,11-12H2,1-2H3
• InChIKey: HQFMQHHOFNXAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-chloro-4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine
• 别名: 3-chloro-4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49386546
• LogD (pH = 7.4): 2.248328
• Log P: 2.8902466
• 摩尔折射率: 92.2826 cm^3
• 极化性: 35.868473 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.87
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5