8-[2-(dimethylamino)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 853135
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN(C)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CN(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C18H29N5O2/c1-21(2)11-17(25)22-8-3-6-18(12-22)7-4-16(24)23(13-18)9-5-15-10-19-14-20-15/h10,14H,3-9,11-13H2,1-2H3,(H,19,20)
• InChIKey: ZECVIGOLFCPVCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5058901
• LogD (pH = 7.4): -1.1319603
• Log P: -0.7264992
• 摩尔折射率: 96.441 cm^3
• 极化性: 37.266785 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.92
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5