3-methyl-7-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 774738
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cc3c4c([nH]c3cc1)CCCC4)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H23N3O3/c1-22-11-20(26-19(22)25)8-9-23(12-20)18(24)13-6-7-17-15(10-13)14-4-2-3-5-16(14)21-17/h6-7,10,21H,2-5,8-9,11-12H2,1H3
• InChIKey: RBSVMNDXPRUISZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.825449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1516237
• LogD (pH = 7.4): 2.1516237
• Log P: 2.1516237
• 摩尔折射率: 97.9311 cm^3
• 极化性: 38.17695 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 1.56
• LOG S: -3.11
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1