2-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 771218
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)C(c2ncccc2)CCC1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C19H22N2O2/c1-14-11-18-19(23-10-9-22-18)12-15(14)13-21-8-4-6-17(21)16-5-2-3-7-20-16/h2-3,5,7,11-12,17H,4,6,8-10,13H2,1H3
• InChIKey: CGCYFADCIFUODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1773716
• LogD (pH = 7.4): 2.8052974
• Log P: 3.1472228
• 摩尔折射率: 89.8191 cm^3
• 极化性: 35.09742 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -1.09
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3