4-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 837901
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(cn(c(c1)C#N)C)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cn(c(c2)C#N)C)CCC1=O
• InChI: InChI=1S/C18H26N4O2/c1-20-11-15(9-16(20)10-19)12-21-6-2-4-18(13-21)5-3-17(24)22(14-18)7-8-23/h9,11,23H,2-8,12-14H2,1H3
• InChIKey: SOLMRPAOZKHQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4199708
• LogD (pH = 7.4): -0.6519513
• Log P: 0.34464887
• 摩尔折射率: 93.1557 cm^3
• 极化性: 35.631477 Å^3
• 极化表面积: 72.5 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.19
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4