1,4-dimethyl-9-[3-(5-methylfuran-2-yl)butyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 402999
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: C12(N(CCN(C1)C)C)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)CCC(c1ccc(o1)C)C)C
• InChI: InChI=1S/C19H33N3O/c1-16(18-6-5-17(2)23-18)7-10-22-11-8-19(9-12-22)15-20(3)13-14-21(19)4/h5-6,16H,7-15H2,1-4H3
• InChIKey: ZWNAQRVNRIVFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-[3-(5-methylfuran-2-yl)butyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-[3-(5-methylfuran-2-yl)butyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-[3-(5-methyl-2-furyl)butyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.7414846
• LogD (pH = 7.4): -1.9858437
• Log P: 1.9144402
• 摩尔折射率: 97.5137 cm^3
• 极化性: 37.79733 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.93
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4