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

• ChemBase编号: 424899
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1nccc(c1)OC)CC2)C
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24-21(26)20(17-6-4-3-5-7-17)15-22(24)9-12-25(13-10-22)16-18-14-19(27-2)8-11-23-18/h3-8,11,14,20H,9-10,12-13,15-16H2,1-2H3
• InChIKey: HDAQEQBBJJICNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09898044
• LogD (pH = 7.4): 1.5219481
• Log P: 1.7020332
• 摩尔折射率: 105.5615 cm^3
• 极化性: 41.230167 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.65
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4