2-ethyl-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]butan-1-one

• ChemBase编号: 514939
• 分子式: C22H34N2O
• 平均质量: 342.51816
• 单一同位素质量: 342.26711372
• SMILES: N1(C(=O)C(CC)CC)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1)CC
• InChI: InChI=1S/C22H34N2O/c1-3-20(4-2)21(25)24-16-13-22(18-24)12-8-14-23(17-22)15-11-19-9-6-5-7-10-19/h5-7,9-10,20H,3-4,8,11-18H2,1-2H3
• InChIKey: VKTXGBIPKTUHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]butan-1-one
• 别名: 2-(2-ethylbutanoyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.80847317
• LogD (pH = 7.4): 2.2774456
• Log P: 4.11064
• 摩尔折射率: 104.8119 cm^3
• 极化性: 41.022026 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6