2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 863011
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: c1(C(=O)N2CC3(CN(CC(C)(C)C)CCC3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1cc([nH]c1C(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C)C
• InChI: InChI=1S/C20H33N3O/c1-15-11-16(2)21-17(15)18(24)23-10-8-20(14-23)7-6-9-22(13-20)12-19(3,4)5/h11,21H,6-10,12-14H2,1-5H3
• InChIKey: FAHCKBVAVWRBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 15.077258
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.26641044
• LogD (pH = 7.4): 0.8872846
• Log P: 3.1541924
• 摩尔折射率: 100.6809 cm^3
• 极化性: 38.41254 Å^3
• 极化表面积: 39.34 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: 3.48
• LOG S: -4.54
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3