2-(oxan-4-yl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 554949
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(CC1)C1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCOCC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H34N2O2/c1-18(2)20-6-4-19(5-7-20)16-24-12-3-10-23(22(24)26)11-13-25(17-23)21-8-14-27-15-9-21/h4-7,18,21H,3,8-17H2,1-2H3
• InChIKey: SEVRABLTHCLCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxan-4-yl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-isopropylbenzyl)-2-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41608664
• LogD (pH = 7.4): 0.09367798
• Log P: 3.0727468
• 摩尔折射率: 109.8799 cm^3
• 极化性: 42.799797 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3