3-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 489956
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC2(CC1)N(C)CCCNC2=O)C)C(=O)C
• InChI: InChI=1S/C19H28N4O3/c1-12-15(13(2)21-16(12)14(3)24)17(25)23-10-6-19(7-11-23)18(26)20-8-5-9-22(19)4/h21H,5-11H2,1-4H3,(H,20,26)
• InChIKey: LZZCEMSZJYANQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 12.461712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9509723
• LogD (pH = 7.4): -0.5721607
• Log P: -0.42014146
• 摩尔折射率: 101.3506 cm^3
• 极化性: 37.864796 Å^3
• 极化表面积: 85.51 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.94
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 2