2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 613291
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C17H25N3O3/c1-19(2)15-6-4-3-5-14(15)16(21)20-8-10-23-17(12-20)11-18-7-9-22-13-17/h3-6,18H,7-13H2,1-2H3
• InChIKey: NOCKFZFDIGHBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 2-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N,N-dimethylaniline
• 别名: 2-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.463718
• LogD (pH = 7.4): -0.9722682
• Log P: 0.5614136
• 摩尔折射率: 89.7916 cm^3
• 极化性: 34.181374 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.46
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2