3-ethyl-8-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 635925
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1CCC2(OC(=O)N(C2)CC)CC1)CCCC3
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc2c1[nH]c1c2CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-2-24-14-22(28-21(24)27)10-12-25(13-11-22)20(26)17-8-5-7-16-15-6-3-4-9-18(15)23-19(16)17/h5,7-8,23H,2-4,6,9-14H2,1H3
• InChIKey: ZYEWURGZMVYQCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.788395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5683913
• LogD (pH = 7.4): 2.5683913
• Log P: 2.5683913
• 摩尔折射率: 107.5451 cm^3
• 极化性: 41.862038 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.39
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2