2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 606515
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C12(C(=O)NCCC2)CN(C2CCN(c3c(c(ccc3)C)C)CC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C21H31N3O/c1-16-5-3-6-19(17(16)2)23-12-7-18(8-13-23)24-14-10-21(15-24)9-4-11-22-20(21)25/h3,5-6,18H,4,7-15H2,1-2H3,(H,22,25)
• InChIKey: GXKLQZGLYQDSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.626572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64060616
• LogD (pH = 7.4): -0.058913276
• Log P: 2.8631716
• 摩尔折射率: 103.7363 cm^3
• 极化性: 39.49264 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2