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

• ChemBase编号: 834941
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(c1n(ccc1)C)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cccn1C)C
• InChI: InChI=1S/C19H27N3O2/c1-15(2)6-10-22-14-19(13-17(22)23)7-11-21(12-8-19)18(24)16-5-4-9-20(16)3/h4-6,9H,7-8,10-14H2,1-3H3
• InChIKey: FZXAXUSJRSEIJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2960199
• LogD (pH = 7.4): 1.2960203
• Log P: 1.2960203
• 摩尔折射率: 96.1421 cm^3
• 极化性: 36.08543 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 0.94
• LOG S: -2.4
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3