8-[(4-methoxypyridin-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 532061
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nccc(c1)OC)CC2)CCCc1ccccc1
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-29-22-9-12-25-21(16-22)18-26-14-10-24(11-15-26)17-23(28)27(19-24)13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9,12,16H,5,8,10-11,13-15,17-19H2,1H3
• InChIKey: NFKCOYFBFQIHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxypyridin-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(4-methoxypyridin-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-methoxypyridin-2-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.74
• 极化表面积: 45.67 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8052874
• LogD (pH = 7.4): 2.2961192
• Log P: 2.5184484
• 摩尔折射率: 114.9145 cm^3
• 极化性: 44.918964 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7