2-cyclopentyl-8-(2,6-dimethylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 540215
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(nc(c1)C)C)CCC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H31N3O/c1-16-12-19(13-17(2)22-16)23-11-5-9-21(14-23)10-8-20(25)24(15-21)18-6-3-4-7-18/h12-13,18H,3-11,14-15H2,1-2H3
• InChIKey: WVEYFXKJFGXKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(2,6-dimethylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(2,6-dimethylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(2,6-dimethyl-4-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.609987
• LogD (pH = 7.4): 0.9047836
• Log P: 2.5215104
• 摩尔折射率: 100.934 cm^3
• 极化性: 38.899315 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.56
• LOG S: -4.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2