2-[2-(dimethylamino)ethyl]-8-(4-methyl-1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 762933
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2[nH]cc(n2)C)CCC1=O)C
• InChI: InChI=1S/C18H29N5O2/c1-14-11-19-16(20-14)17(25)23-8-4-6-18(13-23)7-5-15(24)22(12-18)10-9-21(2)3/h11H,4-10,12-13H2,1-3H3,(H,19,20)
• InChIKey: GBIGGSFXVFEWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(4-methyl-1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(4-methyl-1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.243214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1357048
• LogD (pH = 7.4): -1.3786672
• Log P: -0.2792214
• 摩尔折射率: 96.9805 cm^3
• 极化性: 36.991707 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.07
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4