7-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 693366
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(cc3c(c1)CCC3)OCC)CC2)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H26N2O3/c1-3-23-17-10-15-6-4-5-14(15)9-16(17)11-21-8-7-19(13-21)12-20(2)18(22)24-19/h9-10H,3-8,11-13H2,1-2H3
• InChIKey: JJNYLTMDVDWCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21671627
• LogD (pH = 7.4): 1.981196
• Log P: 2.6867404
• 摩尔折射率: 93.0948 cm^3
• 极化性: 36.02807 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.21
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4