2-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 780287
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C(c2ncccc2)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C20H24N2O/c1-23-20-13-16-7-4-6-15(16)12-17(20)14-22-11-5-9-19(22)18-8-2-3-10-21-18/h2-3,8,10,12-13,19H,4-7,9,11,14H2,1H3
• InChIKey: CJUQXSIRPLQRCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0469804
• LogD (pH = 7.4): 3.6542466
• Log P: 3.970683
• 摩尔折射率: 93.1649 cm^3
• 极化性: 36.20385 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -1.85
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4