1,4-dimethyl-9-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 862784
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1oc(cc1)C1OCCCC1)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1ccc(o1)C1CCCCO1)C
• InChI: InChI=1S/C20H33N3O2/c1-21-12-13-22(2)20(16-21)8-10-23(11-9-20)15-17-6-7-19(25-17)18-5-3-4-14-24-18/h6-7,18H,3-5,8-16H2,1-2H3
• InChIKey: NBUVWLFGXKHRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.6618643
• LogD (pH = 7.4): -1.4917454
• Log P: 1.4784948
• 摩尔折射率: 101.6392 cm^3
• 极化性: 39.73542 Å^3
• 极化表面积: 32.09 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: 1.46
• LOG S: -1.97
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 3