8-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 379046
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1Oc3c(CC1)cccc3)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H26N2O3/c1-2-21-14-20(13-18(21)23)9-11-22(12-10-20)19(24)17-8-7-15-5-3-4-6-16(15)25-17/h3-6,17H,2,7-14H2,1H3
• InChIKey: DSJXVUGMDKPDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3,4-dihydro-2H-chromen-2-ylcarbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.620596
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4271632
• LogD (pH = 7.4): 1.4271635
• Log P: 1.4271635
• 摩尔折射率: 95.187 cm^3
• 极化性: 37.02053 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2