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

• ChemBase编号: 511393
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC(=O)N(C)C)CC2)C
• Canonical SMILES: O=C(N(C)C)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-21(2)18(24)14-23-11-9-20(10-12-23)13-17(19(25)22(3)15-20)16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
• InChIKey: CXIRGBOKSKQLTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4357868
• LogD (pH = 7.4): 0.30150926
• Log P: 0.8698959
• 摩尔折射率: 99.5199 cm^3
• 极化性: 38.593185 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.32
• LOG S: -2.83
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3