1-[1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethan-1-one

• ChemBase编号: 595972
• 分子式: C20H28F3N3O2
• 平均质量: 399.4504296
• 单一同位素质量: 399.21336181
• SMILES: C12(N(CCN(C2)CCC(F)(F)F)C)CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)COc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C20H28F3N3O2/c1-24-13-14-25(10-9-20(21,22)23)16-19(24)7-11-26(12-8-19)18(27)15-28-17-5-3-2-4-6-17/h2-6H,7-16H2,1H3
• InChIKey: QVPMKZNBOYFYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[1-methyl-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
• 别名: 1-methyl-9-(phenoxyacetyl)-4-(3,3,3-trifluoropropyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.585442
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3615159
• LogD (pH = 7.4): 0.40005812
• Log P: 1.6547297
• 摩尔折射率: 101.5141 cm^3
• 极化性: 38.79971 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.06
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5