8-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 435564
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C20H28N2O2/c1-2-24-18-11-16-5-3-4-15(16)10-17(18)13-22-8-6-20(7-9-22)12-19(23)21-14-20/h10-11H,2-9,12-14H2,1H3,(H,21,23)
• InChIKey: VHMKUAKGZVINNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.239418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53812987
• LogD (pH = 7.4): 1.2130055
• Log P: 2.3377633
• 摩尔折射率: 96.3581 cm^3
• 极化性: 37.174377 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.29
• LOG S: -3.55
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4