8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 369993
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H31N3O3/c1-14(2)6-9-25-13-22(12-18(25)27)7-10-24(11-8-22)21(28)19-15(3)20(17(5)26)23-16(19)4/h6,23H,7-13H2,1-5H3
• InChIKey: MSRGURIJGYEHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.47131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.342974
• LogD (pH = 7.4): 1.3429712
• Log P: 1.3429744
• 摩尔折射率: 111.8391 cm^3
• 极化性: 41.600933 Å^3
• 极化表面积: 73.48 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.86
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4