5-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanamide

• ChemBase编号: 482664
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CCCC(=O)N)CC2)C
• Canonical SMILES: NC(=O)CCCC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-23-15-21(14-17(20(23)27)16-6-3-2-4-7-16)10-12-24(13-11-21)19(26)9-5-8-18(22)25/h2-4,6-7,17H,5,8-15H2,1H3,(H2,22,25)
• InChIKey: AIJOCVNPNJVRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanamide
• IUPAC传统名: 5-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-5-oxopentanamide
• 别名: 5-(2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 16.218472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4408859
• LogD (pH = 7.4): 0.4408862
• Log P: 0.4408862
• 摩尔折射率: 103.4074 cm^3
• 极化性: 40.125607 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.44
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5