9-{[3-(butan-2-yloxy)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 373830
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cc(OC(CC)C)ccc1)CC2
• Canonical SMILES: CCC(Oc1cccc(c1)CN1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C21H35N3O/c1-5-18(2)25-20-8-6-7-19(15-20)16-24-11-9-21(10-12-24)17-22(3)13-14-23(21)4/h6-8,15,18H,5,9-14,16-17H2,1-4H3
• InChIKey: LNCAPOWNMQDSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-(butan-2-yloxy)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-{[3-(sec-butoxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(3-sec-butoxybenzyl)-1,4-dimethyl-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): -3.239552
• LogD (pH = 7.4): -0.06360671
• Log P: 2.8505712
• 摩尔折射率: 106.1461 cm^3
• 极化性: 41.784622 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.36
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5