N-methyl-5-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide

• ChemBase编号: 776743
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1oc(C(=O)NC)cc1)CC2
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-22-20(26)18-8-7-16(27-18)14-24-11-9-21(10-12-24)13-17(19(25)23-21)15-5-3-2-4-6-15/h2-8,17H,9-14H2,1H3,(H,22,26)(H,23,25)
• InChIKey: OSJIUMAIROGVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-5-[(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.408131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2099679
• LogD (pH = 7.4): 0.44573197
• Log P: 0.826793
• 摩尔折射率: 103.1242 cm^3
• 极化性: 39.32179 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4