1-{4-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethan-1-one

• ChemBase编号: 775419
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1)OC)F)C)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCN2C)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H30FN3O3/c1-22-10-11-23(13-16-4-5-18(27-3)17(21)12-16)15-20(22)6-8-24(9-7-20)19(25)14-26-2/h4-5,12H,6-11,13-15H2,1-3H3
• InChIKey: LDPPMOOISUFPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methoxyethanone
• 别名: 4-(3-fluoro-4-methoxybenzyl)-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): -2.121287
• LogD (pH = 7.4): -0.36843872
• Log P: 0.7501405
• 摩尔折射率: 103.3957 cm^3
• 极化性: 39.95754 Å^3
• 极化表面积: 45.25 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: 1.04
• LOG S: -2.85
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5