7-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 462604
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c3c([nH]c1ccc(C(=O)N1CC4(OC(=O)NC4)CCC1)c2)CCCC3
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H23N3O3/c24-18(23-9-3-8-20(12-23)11-21-19(25)26-20)13-6-7-17-15(10-13)14-4-1-2-5-16(14)22-17/h6-7,10,22H,1-5,8-9,11-12H2,(H,21,25)
• InChIKey: JDDQLQLBBOMMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.837168
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.44531
• LogD (pH = 7.4): 2.445309
• Log P: 2.4453104
• 摩尔折射率: 97.679 cm^3
• 极化性: 38.17695 Å^3
• 极化表面积: 74.43 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: 2.18
• LOG S: -3.64
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 1