8-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 589437
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1CC2(COCC2)CCC1)CCCC3
• Canonical SMILES: O=C(c1cccc2c1[nH]c1c2CCCC1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C21H26N2O2/c24-20(23-11-4-9-21(13-23)10-12-25-14-21)17-7-3-6-16-15-5-1-2-8-18(15)22-19(16)17/h3,6-7,22H,1-2,4-5,8-14H2
• InChIKey: DNZVVUHBGYBDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 8-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 15.788088
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0685103
• LogD (pH = 7.4): 3.0685103
• Log P: 3.0685103
• 摩尔折射率: 99.336 cm^3
• 极化性: 38.820328 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.18
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 1