N-(2-methyl-1-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl)acetamide

• ChemBase编号: 632940
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)C(NC(=O)C)(C)C)CC2)C
• Canonical SMILES: CC(=O)NC(C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)(C)C
• InChI: InChI=1S/C22H31N3O3/c1-16(26)23-21(2,3)20(28)25-12-10-22(11-13-25)14-18(19(27)24(4)15-22)17-8-6-5-7-9-17/h5-9,18H,10-15H2,1-4H3,(H,23,26)
• InChIKey: SXFLGWQECQRIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl)acetamide
• IUPAC传统名: N-(2-methyl-1-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl)acetamide
• 别名: N-[1,1-dimethyl-2-(2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.69166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87464416
• LogD (pH = 7.4): 0.8746423
• Log P: 0.8746443
• 摩尔折射率: 108.1016 cm^3
• 极化性: 41.96448 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.51
• LOG S: -3.3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3