4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 749038
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1C)OCC)C(C)C)C)CCN(CC2)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C23H39N3O/c1-7-27-22-14-19(4)20(15-21(22)18(2)3)16-26-13-12-25(6)23(17-26)8-10-24(5)11-9-23/h14-15,18H,7-13,16-17H2,1-6H3
• InChIKey: DGAYYXGUNHONFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-(4-ethoxy-5-isopropyl-2-methylbenzyl)-1,9-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): -1.9563959
• LogD (pH = 7.4): 0.78496957
• Log P: 3.6699042
• 摩尔折射率: 116.4353 cm^3
• 极化性: 45.316616 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: 4.12
• LOG S: -4.43
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5