2-ethyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 703557
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc(ccc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cccc(n2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-3-27-18-24(16-22(23(27)28)20-9-5-4-6-10-20)12-14-26(15-13-24)17-21-11-7-8-19(2)25-21/h4-11,22H,3,12-18H2,1-2H3
• InChIKey: KZFCGQVNNFIOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(6-methylpyridin-2-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5504848
• LogD (pH = 7.4): 2.2810621
• Log P: 2.8279538
• 摩尔折射率: 113.0933 cm^3
• 极化性: 44.183475 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4