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

• ChemBase编号: 723231
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: N1(C(=O)CCC2(C1)CCN(C1CCN(CC1)C(C)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H37N5O/c1-18(2)25-11-5-20(6-12-25)26-13-8-22(9-14-26)7-3-21(28)27(16-22)10-4-19-15-23-17-24-19/h15,17-18,20H,3-14,16H2,1-2H3,(H,23,24)
• InChIKey: ZSIRBJGSXGLTGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.102295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.481387
• LogD (pH = 7.4): -2.2966533
• Log P: 0.79938966
• 摩尔折射率: 113.5133 cm^3
• 极化性: 44.207264 Å^3
• 极化表面积: 55.47 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: 1.81
• LOG S: -3.57
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5