3-[2-(1H-imidazol-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 437370
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Cn1cncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Cn1cncc1
• InChI: InChI=1S/C15H23N5O2/c1-18-7-2-5-17-14(22)15(18)3-8-20(9-4-15)13(21)11-19-10-6-16-12-19/h6,10,12H,2-5,7-9,11H2,1H3,(H,17,22)
• InChIKey: BKGDGGAWLOVNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-imidazol-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-(imidazol-1-yl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(1H-imidazol-1-ylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.030115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5230846
• LogD (pH = 7.4): -2.3385243
• Log P: -1.7650505
• 摩尔折射率: 82.8005 cm^3
• 极化性: 31.759853 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -1.08
• LOG S: -1.81
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2