3-methyl-8-{[4-(propan-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 601942
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(cc1)C(C)C)CCC2)C
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(CC1)CN(C(=O)O2)C)C
• InChI: InChI=1S/C19H28N2O2/c1-15(2)17-7-5-16(6-8-17)13-21-11-4-9-19(10-12-21)14-20(3)18(22)23-19/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: AUYCQGRMOLGPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[4-(propan-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(4-isopropylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(4-isopropylbenzyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.02846598
• LogD (pH = 7.4): 1.5396867
• Log P: 3.3022497
• 摩尔折射率: 92.7026 cm^3
• 极化性: 36.157837 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3