3-(3,4-dimethylphenyl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}propan-1-one

• ChemBase编号: 373843
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H28N2O3/c1-15-3-4-17(11-16(15)2)5-6-18(22)21-8-10-24-19(13-21)12-20-7-9-23-14-19/h3-4,11,20H,5-10,12-14H2,1-2H3
• InChIKey: QINNSMDUWCEINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}propan-1-one
• IUPAC传统名: 3-(3,4-dimethylphenyl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}propan-1-one
• 别名: 4-[3-(3,4-dimethylphenyl)propanoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1198568
• LogD (pH = 7.4): 0.37126082
• Log P: 1.9049466
• 摩尔折射率: 94.0978 cm^3
• 极化性: 36.775166 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.8
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3