6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 707762
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c3c([nH]c1ccc(C(=O)N1CC4(OCC1)CNCCOC4)c2)CCCC3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C21H27N3O3/c25-20(24-8-10-27-21(13-24)12-22-7-9-26-14-21)15-5-6-19-17(11-15)16-3-1-2-4-18(16)23-19/h5-6,11,22-23H,1-4,7-10,12-14H2
• InChIKey: SJTXKKIRZCBFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.824427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2563204
• LogD (pH = 7.4): 0.23480196
• Log P: 1.7684796
• 摩尔折射率: 103.9632 cm^3
• 极化性: 41.026203 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.95
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 1