2-methyl-4-phenyl-9-[2-(pyridin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 610088
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)Cc1cnccc1)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)C(=O)Cc2cccnc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-25-17-23(15-20(22(25)28)19-7-3-2-4-8-19)9-12-26(13-10-23)21(27)14-18-6-5-11-24-16-18/h2-8,11,16,20H,9-10,12-15,17H2,1H3
• InChIKey: TXSPOFCEVFBDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-[2-(pyridin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-4-phenyl-9-[2-(pyridin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-4-phenyl-9-(3-pyridinylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5140307
• LogD (pH = 7.4): 1.593918
• Log P: 1.5950648
• 摩尔折射率: 108.6559 cm^3
• 极化性: 42.077206 Å^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.16