7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 775481
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ncc[nH]1)CC1CC1
• InChI: InChI=1S/C16H24N4O/c21-15-16(4-1-8-20(15)10-13-2-3-13)5-9-19(12-16)11-14-17-6-7-18-14/h6-7,13H,1-5,8-12H2,(H,17,18)
• InChIKey: QKAKALHLZLLSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.618484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5820093
• LogD (pH = 7.4): 0.023986865
• Log P: 0.60182536
• 摩尔折射率: 81.4374 cm^3
• 极化性: 31.63151 Å^3
• 极化表面积: 52.23 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: 0.94
• LOG S: -1.98
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4