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

• ChemBase编号: 335375
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)C(=O)CC(C)C)CC2)C
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)C
• InChI: InChI=1S/C22H30N2O3/c1-16(2)13-19(25)21(27)24-11-9-22(10-12-24)14-18(20(26)23(3)15-22)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3
• InChIKey: PWZCUJANJQXGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pentane-1,2-dione
• IUPAC传统名: 4-methyl-1-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pentane-1,2-dione
• 别名: 2-methyl-9-(4-methyl-2-oxopentanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6997406
• LogD (pH = 7.4): 2.6997406
• Log P: 2.6997406
• 摩尔折射率: 105.2134 cm^3
• 极化性: 40.823784 Å^3
• 极化表面积: 57.69 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: 1.85
• LOG S: -3.48
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4