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

• ChemBase编号: 697519
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1cnccc1)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)Cc2cccnc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-24-17-22(14-20(21(24)26)19-7-3-2-4-8-19)9-12-25(13-10-22)16-18-6-5-11-23-15-18/h2-8,11,15,20H,9-10,12-14,16-17H2,1H3
• InChIKey: APBBVKPRLRIDFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.08
• LOG S: -2.23
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 104.2754 cm^3
• 极化性: 40.57066 Å^3
• 极化表面积: 36.44 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): -0.5914192
• LogD (pH = 7.4): 1.1652275
• Log P: 2.2583036