1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 707554
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C21H30N2O2/c1-17-3-7-19(8-4-17)25-14-20(24)23-12-10-21(16-23)9-2-11-22(15-21)13-18-5-6-18/h3-4,7-8,18H,2,5-6,9-16H2,1H3
• InChIKey: JSVGCRZVMYVPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(4-methylphenoxy)ethanone
• 别名: 7-(cyclopropylmethyl)-2-[(4-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.580942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.629217
• LogD (pH = 7.4): 0.5887991
• Log P: 2.7757483
• 摩尔折射率: 99.9862 cm^3
• 极化性: 39.101295 Å^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.79