2-methoxy-1-{1-methyl-4-[(2,4,6-trimethylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 656853
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(N(CCN(C1)Cc1c(cc(cc1C)C)C)C)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C22H35N3O2/c1-17-12-18(2)20(19(3)13-17)14-24-11-10-23(4)22(16-24)6-8-25(9-7-22)21(26)15-27-5/h12-13H,6-11,14-16H2,1-5H3
• InChIKey: GVMKZGFGEFRSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1-methyl-4-[(2,4,6-trimethylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1-methyl-4-[(2,4,6-trimethylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}ethanone
• 别名: 4-(mesitylmethyl)-9-(methoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.835945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0323646
• LogD (pH = 7.4): 0.38391232
• Log P: 2.305374
• 摩尔折射率: 111.8397 cm^3
• 极化性: 43.059433 Å^3
• 极化表面积: 36.02 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: 2.5
• LOG S: -4.06
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4