3-ethyl-8-{[4-(propan-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 596883
• 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)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H28N2O2/c1-4-21-14-19(23-18(21)22)9-11-20(12-10-19)13-16-5-7-17(8-6-16)15(2)3/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: PHILHEOAOXHESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[4-(propan-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(4-isopropylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(4-isopropylbenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.20405477
• LogD (pH = 7.4): 1.9400485
• Log P: 3.141695
• 摩尔折射率: 92.8066 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4