2-methyl-8-[(6-phenoxypyridin-3-yl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 743373
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(Cc2cnc(Oc3ccccc3)cc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-23-12-9-21(17-23)10-13-24(14-11-21)16-18-7-8-20(22-15-18)25-19-5-3-2-4-6-19/h2-8,15H,9-14,16-17H2,1H3
• InChIKey: VFWONXHRFUUFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(6-phenoxypyridin-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-[(6-phenoxypyridin-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[(6-phenoxypyridin-3-yl)methyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.818839
• LogD (pH = 7.4): 0.0603031
• Log P: 3.1835897
• 摩尔折射率: 101.9337 cm^3
• 极化性: 39.79785 Å^3
• 极化表面积: 28.6 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: 3.23
• LOG S: -3.41
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4