8-[(2-propoxynaphthalen-1-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 418188
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(c2c(ccc1OCCC)cccc2)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCCOc1ccc2c(c1CN1CCC3(CC1)CNC(=O)C3)cccc2
• InChI: InChI=1S/C22H28N2O2/c1-2-13-26-20-8-7-17-5-3-4-6-18(17)19(20)15-24-11-9-22(10-12-24)14-21(25)23-16-22/h3-8H,2,9-16H2,1H3,(H,23,25)
• InChIKey: NHMOEXPVIPGQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-propoxynaphthalen-1-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-propoxynaphthalen-1-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-propoxy-1-naphthyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.349599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37188667
• LogD (pH = 7.4): 1.2090017
• Log P: 2.842077
• 摩尔折射率: 104.4511 cm^3
• 极化性: 41.918133 Å^3
• 极化表面积: 41.57 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: 2.88
• LOG S: -4.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5