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

• ChemBase编号: 768388
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cc(c(OC(C)C)cc1)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC(C)C)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C21H35N3O2/c1-17(2)26-19-7-6-18(14-20(19)25-5)15-24-10-8-21(9-11-24)16-22(3)12-13-23(21)4/h6-7,14,17H,8-13,15-16H2,1-5H3
• InChIKey: JWGVPHFQVCKYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(4-isopropoxy-3-methoxyphenyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(4-isopropoxy-3-methoxybenzyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.858504
• LogD (pH = 7.4): -0.6776775
• Log P: 2.1703775
• 摩尔折射率: 108.0853 cm^3
• 极化性: 42.43666 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.87
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5