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

• ChemBase编号: 662651
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1CCC3(CC(=O)NC3)CC1)cc2)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C23H25N3O2/c1-25-19-5-3-2-4-17(19)18-12-16(6-7-20(18)25)13-22(28)26-10-8-23(9-11-26)14-21(27)24-15-23/h2-7,12H,8-11,13-15H2,1H3,(H,24,27)
• InChIKey: VBJCAIJCYAMNMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.498786
• 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: 44.203945 Å^3
• 极化表面积: 54.34 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: 2.13
• LOG S: -4.87
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2