3-[(3,4-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 667296
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C1(=O)N(CC2(O1)CCNCC2)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C1OC2(CN1Cc1ccc(c(c1)C)C)CCNCC2
• InChI: InChI=1S/C16H22N2O2/c1-12-3-4-14(9-13(12)2)10-18-11-16(20-15(18)19)5-7-17-8-6-16/h3-4,9,17H,5-8,10-11H2,1-2H3
• InChIKey: CUUDWQSZNSLPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(3,4-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3,4-dimethylbenzyl)-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: 1
• LogD (pH = 5.5): -1.013476
• LogD (pH = 7.4): -0.07588967
• Log P: 2.183673
• 摩尔折射率: 78.6549 cm^3
• 极化性: 30.554316 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.69
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2