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

• ChemBase编号: 668663
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC(=O)N)CC2)C
• Canonical SMILES: NC(=O)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C18H25N3O2/c1-20-13-18(7-9-21(10-8-18)12-16(19)22)11-15(17(20)23)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H2,19,22)
• InChIKey: AGJATCZKRHKFOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.061445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5149423
• LogD (pH = 7.4): 0.09886642
• Log P: 0.42254376
• 摩尔折射率: 89.7265 cm^3
• 极化性: 34.910034 Å^3
• 极化表面积: 66.64 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: 0.83
• LOG S: -2.21
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3