8-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 680909
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1(c(CN2CCC3(CC(=O)NC3)CC2)ccc1)c1c(C)cccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cccn1c1ccccc1C
• InChI: InChI=1S/C20H25N3O/c1-16-5-2-3-7-18(16)23-10-4-6-17(23)14-22-11-8-20(9-12-22)13-19(24)21-15-20/h2-7,10H,8-9,11-15H2,1H3,(H,21,24)
• InChIKey: VVCARCCDNDYFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[1-(2-methylphenyl)pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.719623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5255922
• LogD (pH = 7.4): 1.1680815
• Log P: 2.5258822
• 摩尔折射率: 106.9362 cm^3
• 极化性: 37.94509 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.51
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3