4-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 538119
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C12(N(CCN(C1)C1CCN(Cc3occc3)CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H34N4O2/c1-22-12-9-21(8-5-20(22)26)17-25(14-13-23(21)2)18-6-10-24(11-7-18)16-19-4-3-15-27-19/h3-4,15,18H,5-14,16-17H2,1-2H3
• InChIKey: YWZFGBHVBZXFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[1-(2-furylmethyl)piperidin-4-yl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.4765573
• LogD (pH = 7.4): -2.3010762
• Log P: 0.36485228
• 摩尔折射率: 108.1036 cm^3
• 极化性: 42.097816 Å^3
• 极化表面积: 43.17 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.73
• 极化表面积: 43.17 Å^2
• 可自由旋转的化学键: 3