2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 728873
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1ncnc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C19H26N6O/c1-15-10-17(23-14-21-15)24-8-5-19(6-9-24)4-2-18(26)25(12-19)7-3-16-11-20-13-22-16/h10-11,13-14H,2-9,12H2,1H3,(H,20,22)
• InChIKey: GHJDHTXYFGQTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.678469
• LogD (pH = 7.4): 0.6249875
• Log P: 0.6926381
• 摩尔折射率: 100.9626 cm^3
• 极化性: 37.865383 Å^3
• 极化表面积: 78.01 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: 0.58
• LOG S: -2.28
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4