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

• ChemBase编号: 746534
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2cc(ccc2)C)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C22H28N4O2/c1-17-4-2-5-18(12-17)21(28)26-10-3-8-22(15-26)9-6-20(27)25(14-22)11-7-19-13-23-16-24-19/h2,4-5,12-13,16H,3,6-11,14-15H2,1H3,(H,23,24)
• InChIKey: NKPRJXLADORBQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9605772
• LogD (pH = 7.4): 1.6975923
• Log P: 1.7495981
• 摩尔折射率: 108.7237 cm^3
• 极化性: 41.343285 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.86
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4