4-[3-(2-methylphenyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 514749
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2cc(c3c(C)cccc3)ccc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1C)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C22H26N2O3/c1-17-5-2-3-8-20(17)18-6-4-7-19(13-18)21(25)24-10-12-27-22(15-24)14-23-9-11-26-16-22/h2-8,13,23H,9-12,14-16H2,1H3
• InChIKey: GJVQSPJEOYRKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylphenyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[3-(2-methylphenyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[(2'-methylbiphenyl-3-yl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• LogD (pH = 5.5): -0.41078347
• LogD (pH = 7.4): 1.0803388
• Log P: 2.6140165
• 摩尔折射率: 105.5404 cm^3
• 极化性: 42.06503 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.85
• LOG S: -3.45
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1