2-(2H-1,3-benzodioxol-5-yl)-4-{1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}pyridine

• ChemBase编号: 732534
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: N1(CC(c2cc(c3cc4c(OCO4)cc3)ncc2)CC1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCC(C1)c1ccnc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20ClN3O2/c23-22-4-1-15(11-25-22)12-26-8-6-18(13-26)16-5-7-24-19(9-16)17-2-3-20-21(10-17)28-14-27-20/h1-5,7,9-11,18H,6,8,12-14H2
• InChIKey: DRNZKBLIRXLLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-4-{1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}pyridine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-4-{1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}pyridine
• 别名: 2-(1,3-benzodioxol-5-yl)-4-{1-[(6-chloropyridin-3-yl)methyl]pyrrolidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1637056
• LogD (pH = 7.4): 2.9704862
• Log P: 3.864403
• 摩尔折射率: 108.7917 cm^3
• 极化性: 43.386044 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.63
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4