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

• ChemBase编号: 587937
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C15H21N3O2/c1-16-8-3-5-12(16)13(19)18-10-7-15(11-18)6-4-9-17(2)14(15)20/h3,5,8H,4,6-7,9-11H2,1-2H3
• InChIKey: IKABHJAJRYBTBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4467083
• LogD (pH = 7.4): 0.4467086
• Log P: 0.4467086
• 摩尔折射率: 77.0757 cm^3
• 极化性: 28.978354 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: -0.87
• LOG S: -1.78
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1