8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 506498
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: n1(c2c(c3c1cccc3)cc(CN1CCC3(N(C(=O)CC3)OC)CC1)cc2)CC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)Cc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C24H29N3O2/c1-3-26-21-7-5-4-6-19(21)20-16-18(8-9-22(20)26)17-25-14-12-24(13-15-25)11-10-23(28)27(24)29-2/h4-9,16H,3,10-15,17H2,1-2H3
• InChIKey: UWYFUZNBLRYIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(9-ethylcarbazol-3-yl)methyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.044338595
• LogD (pH = 7.4): 1.6976736
• Log P: 3.1683416
• 摩尔折射率: 115.5176 cm^3
• 极化性: 47.082005 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -6.18
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4