1-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propane-1,2-dione

• ChemBase编号: 480480
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)C(=O)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)C(=O)C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-15(24)19(25)22-11-9-21(10-12-22)13-18(16-5-3-2-4-6-16)20(26)23(14-21)17-7-8-17/h2-6,17-18H,7-14H2,1H3
• InChIKey: MRCQVNQUFYGOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propane-1,2-dione
• IUPAC传统名: 1-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propane-1,2-dione
• 别名: 2-cyclopropyl-4-phenyl-9-pyruvoyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 18.757788
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7331814
• LogD (pH = 7.4): 1.7331816
• Log P: 1.7331816
• 摩尔折射率: 98.6481 cm^3
• 极化性: 38.258442 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.47
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3