1-{4-[2-(benzyloxy)ethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethan-1-one

• ChemBase编号: 322866
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C2)CCOCc2ccccc2)C)CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCOCc1ccccc1)CCN2C
• InChI: InChI=1S/C21H33N3O3/c1-22-12-13-23(14-15-27-16-19-6-4-3-5-7-19)18-21(22)8-10-24(11-9-21)20(25)17-26-2/h3-7H,8-18H2,1-2H3
• InChIKey: VQHQIOJEQZKLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(benzyloxy)ethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[2-(benzyloxy)ethyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethanone
• 别名: 4-[2-(benzyloxy)ethyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3575442
• LogD (pH = 7.4): -0.6723426
• Log P: 0.7181343
• 摩尔折射率: 107.7596 cm^3
• 极化性: 42.135452 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7