2-(1-methylcyclopropanecarbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 460409
• 分子式: C23H34N2O
• 平均质量: 354.52886
• 单一同位素质量: 354.26711372
• SMILES: N1(C(=O)C2(CC2)C)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H34N2O/c1-18(2)20-7-5-19(6-8-20)15-24-13-4-9-23(16-24)12-14-25(17-23)21(26)22(3)10-11-22/h5-8,18H,4,9-17H2,1-3H3
• InChIKey: XTTLGSBEMMDWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylcyclopropanecarbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-isopropylbenzyl)-2-[(1-methylcyclopropyl)carbonyl]-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): 1.115716
• LogD (pH = 7.4): 2.747869
• Log P: 4.2701387
• 摩尔折射率: 107.7445 cm^3
• 极化性: 42.126003 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3