9-(furan-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 612679
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1cocc1)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C21H24N2O3/c1-22-15-21(13-18(20(22)25)16-5-3-2-4-6-16)8-10-23(11-9-21)19(24)17-7-12-26-14-17/h2-7,12,14,18H,8-11,13,15H2,1H3
• InChIKey: ZIXPYXPMMWFWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(furan-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(furan-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-furoyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9728172
• LogD (pH = 7.4): 1.9728173
• Log P: 1.9728173
• 摩尔折射率: 99.2748 cm^3
• 极化性: 37.793243 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.53
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2