1-methyl-3-phenyl-8-[2-(pyridin-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 632807
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)Cc1ccncc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O2/c1-24-21(27)19(18-5-3-2-4-6-18)16-22(24)9-13-25(14-10-22)20(26)15-17-7-11-23-12-8-17/h2-8,11-12,19H,9-10,13-16H2,1H3
• InChIKey: KDLFPVWUCSQZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-[2-(pyridin-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methyl-3-phenyl-8-[2-(pyridin-4-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methyl-3-phenyl-8-(4-pyridinylacetyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0016698
• LogD (pH = 7.4): 1.1133095
• Log P: 1.1149936
• 摩尔折射率: 104.001 cm^3
• 极化性: 40.234783 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.83
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3