2-[2-(dimethylamino)ethyl]-8-(4-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 745773
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)c(nc[nH]1)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2[nH]cnc2C)CCC1=O)C
• InChI: InChI=1S/C18H29N5O2/c1-14-16(20-13-19-14)17(25)23-8-4-6-18(12-23)7-5-15(24)22(11-18)10-9-21(2)3/h13H,4-12H2,1-3H3,(H,19,20)
• InChIKey: KRVFJPLDZUFLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(4-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(5-methyl-3H-imidazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.924684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7227898
• LogD (pH = 7.4): -1.8382384
• Log P: -0.73676515
• 摩尔折射率: 97.3808 cm^3
• 极化性: 36.987644 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: -0.06
• LOG S: -2.99
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4