7-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 327968
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1CC2(C(=O)NC(=O)C2)CC1)CCCC3
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cccc2c1[nH]c1c2CCCC1
• InChI: InChI=1S/C20H21N3O3/c24-16-10-20(19(26)22-16)8-9-23(11-20)18(25)14-6-3-5-13-12-4-1-2-7-15(12)21-17(13)14/h3,5-6,21H,1-2,4,7-11H2,(H,22,24,26)
• InChIKey: RKJDSBHDTPWNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-(2,3,4,9-tetrahydro-1H-carbazol-8-ylcarbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4561396
• LogD (pH = 7.4): 1.4553143
• Log P: 1.4561502
• 摩尔折射率: 96.6687 cm^3
• 极化性: 37.56367 Å^3
• 极化表面积: 82.27 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: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.33
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 1