9-(2,6-dimethylpyridin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 428112
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(nc(c1)C)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H31N3O2/c1-16-12-18(13-17(2)22-16)23-9-7-21(8-10-23)6-5-20(25)24(15-21)14-19-4-3-11-26-19/h12-13,19H,3-11,14-15H2,1-2H3
• InChIKey: IVVAEJPFMSPVNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyridin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-dimethylpyridin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-dimethyl-4-pyridinyl)-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48206595
• LogD (pH = 7.4): -0.18854223
• Log P: 1.42949
• 摩尔折射率: 102.9295 cm^3
• 极化性: 39.59198 Å^3
• 极化表面积: 45.67 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: 1.99
• LOG S: -3.51
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3