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

• ChemBase编号: 436476
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CC(CC1)CN
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC(C1)CN
• InChI: InChI=1S/C17H26N2O/c1-2-20-17-9-15-5-3-4-14(15)8-16(17)12-19-7-6-13(10-18)11-19/h8-9,13H,2-7,10-12,18H2,1H3
• InChIKey: VJTKSHKDMKGJJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.962618
• LogD (pH = 7.4): -0.79605615
• Log P: 2.3902314
• 摩尔折射率: 84.1937 cm^3
• 极化性: 32.718193 Å^3
• 极化表面积: 38.49 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.56
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 5