2-[2-(dimethylamino)ethyl]-8-(4,4,4-trifluorobutanoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 770989
• 分子式: C17H28F3N3O2
• 平均质量: 363.4183296
• 单一同位素质量: 363.21336181
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCC(F)(F)F)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CCC(F)(F)F)CCC1=O)C
• InChI: InChI=1S/C17H28F3N3O2/c1-21(2)10-11-23-13-16(7-4-14(23)24)6-3-9-22(12-16)15(25)5-8-17(18,19)20/h3-13H2,1-2H3
• InChIKey: LDVCVNJKFOHJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(4,4,4-trifluorobutanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(4,4,4-trifluorobutanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(4,4,4-trifluorobutanoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.043252
• LogD (pH = 7.4): -0.28793776
• Log P: 0.8114252
• 摩尔折射率: 89.2977 cm^3
• 极化性: 33.846455 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6