4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 702808
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)N2CC3(OCC2)CNCCOC3)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C19H26N2O4/c1-23-16-4-2-15(3-5-16)19(6-7-19)17(22)21-9-11-25-18(13-21)12-20-8-10-24-14-18/h2-5,20H,6-14H2,1H3
• InChIKey: NPTHZLLKNWCTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1136646
• LogD (pH = 7.4): -0.62254703
• Log P: 0.9111385
• 摩尔折射率: 93.1509 cm^3
• 极化性: 36.889435 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.85
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3