2-cyclopropyl-9-(2-methoxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 446931
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)COC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-26-14-19(24)22-11-9-21(10-12-22)13-18(16-5-3-2-4-6-16)20(25)23(15-21)17-7-8-17/h2-6,17-18H,7-15H2,1H3
• InChIKey: KOBMEGMFEIBHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2-methoxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2-methoxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(methoxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.836834
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2698402
• LogD (pH = 7.4): 1.2698404
• Log P: 1.2698404
• 摩尔折射率: 99.7555 cm^3
• 极化性: 38.875538 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4