7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 519159
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)OC2(CN(Cc3c(cc4c(c3)CCC4)OC)CCC2)CN1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C18H24N2O3/c1-22-16-9-14-5-2-4-13(14)8-15(16)10-20-7-3-6-18(12-20)11-19-17(21)23-18/h8-9H,2-7,10-12H2,1H3,(H,19,21)
• InChIKey: BQVBSPAJDLNSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.953701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18036723
• LogD (pH = 7.4): 1.9415878
• Log P: 2.623619
• 摩尔折射率: 88.0941 cm^3
• 极化性: 34.189026 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.98
• LOG S: -3.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3