8-[(6-methylpyridin-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 434799
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(ccc1)C)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)CN(C(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-20-7-5-11-22(25-20)18-26-15-12-24(13-16-26)17-23(28)27(19-24)14-6-10-21-8-3-2-4-9-21/h2-5,7-9,11H,6,10,12-19H2,1H3
• InChIKey: MHOLXPWSWBXSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-methylpyridin-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(6-methylpyridin-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(6-methyl-2-pyridinyl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6280815
• LogD (pH = 7.4): 2.33252
• Log P: 2.8074899
• 摩尔折射率: 113.0428 cm^3
• 极化性: 44.185265 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.49
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6