4-(furan-3-ylmethyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 675234
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C12(N(CCN(C1)Cc1cocc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccoc1
• InChI: InChI=1S/C16H25N3O2/c1-17-7-6-16(5-3-15(17)20)13-19(9-8-18(16)2)11-14-4-10-21-12-14/h4,10,12H,3,5-9,11,13H2,1-2H3
• InChIKey: YTDJSUSPBDHEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-furylmethyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6317785
• LogD (pH = 7.4): -0.93549913
• Log P: 0.418045
• 摩尔折射率: 82.775 cm^3
• 极化性: 32.09261 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.7
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 2