N-cyclohexyl-3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 362631
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1cccnc1N(C1CCCCC1)C)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C21H32N4O3/c1-24(17-6-3-2-4-7-17)19-18(8-5-9-23-19)20(26)25-11-13-28-21(15-25)14-22-10-12-27-16-21/h5,8-9,17,22H,2-4,6-7,10-16H2,1H3
• InChIKey: JQWYSLJUDAXSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4301147
• LogD (pH = 7.4): 0.201641
• Log P: 1.7374692
• 摩尔折射率: 108.9624 cm^3
• 极化性: 41.766724 Å^3
• 极化表面积: 66.93 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: 1.01
• LOG S: -2.9
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3