5-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 683279
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(C(=O)NC)cc1)CCC2)C1CC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H27N3O3/c1-20-18(24)16-6-5-15(25-16)11-21-10-2-8-19(12-21)9-7-17(23)22(13-19)14-3-4-14/h5-6,14H,2-4,7-13H2,1H3,(H,20,24)
• InChIKey: QWBJMGHHPHQNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7329665
• LogD (pH = 7.4): -0.019897418
• Log P: 0.47522205
• 摩尔折射率: 95.0635 cm^3
• 极化性: 36.386242 Å^3
• 极化表面积: 65.79 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: 0.35
• LOG S: -3.33
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4