2-(cyclopent-1-en-1-yl)-1-[7-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 574662
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C(=O)CC2=CCCC2)CCC2(C(CN(CC2)C)CO)CC1
• Canonical SMILES: OCC1CN(C)CCC21CCN(CC2)C(=O)CC1=CCCC1
• InChI: InChI=1S/C18H30N2O2/c1-19-9-6-18(16(13-19)14-21)7-10-20(11-8-18)17(22)12-15-4-2-3-5-15/h4,16,21H,2-3,5-14H2,1H3
• InChIKey: DGEGGCCSOVJHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-1-en-1-yl)-1-[7-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 2-(cyclopent-1-en-1-yl)-1-[7-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: [9-(cyclopent-1-en-1-ylacetyl)-3-methyl-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8129973
• LogD (pH = 7.4): -1.3982811
• Log P: 0.5194063
• 摩尔折射率: 90.2777 cm^3
• 极化性: 34.807507 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3