2-(2-methyl-1H-pyrrole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 684356
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCOCC4)CCC3)CC2)c([nH]cc1)C
• Canonical SMILES: Cc1[nH]ccc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-14-16(3-8-20-14)17(23)21-10-7-19(13-21)6-2-9-22(18(19)24)15-4-11-25-12-5-15/h3,8,15,20H,2,4-7,9-13H2,1H3
• InChIKey: ZUYCHFXDZITBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-pyrrole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-methyl-1H-pyrrole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.020446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46377677
• LogD (pH = 7.4): 0.4637788
• Log P: 0.46377882
• 摩尔折射率: 95.9267 cm^3
• 极化性: 36.320503 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.74
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2