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

• ChemBase编号: 862145
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: [nH]1c2c(c3c1cccc3)cc(CC(=O)N1CCC3(CN(C(=O)C3)C)CC1)cc2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)Cc1ccc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H25N3O2/c1-25-15-23(14-22(25)28)8-10-26(11-9-23)21(27)13-16-6-7-20-18(12-16)17-4-2-3-5-19(17)24-20/h2-7,12,24H,8-11,13-15H2,1H3
• InChIKey: XRCMNDCONAQALB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.809018
• LogD (pH = 7.4): 1.8090181
• Log P: 1.8090181
• 摩尔折射率: 108.9565 cm^3
• 极化性: 44.287117 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.53
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2