2-[2-(dimethylamino)ethyl]-9-(4-fluoro-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 676615
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)F)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)C)F)CCC1=O)C
• InChI: InChI=1S/C21H30FN3O2/c1-16-14-17(4-5-18(16)22)20(27)24-10-8-21(9-11-24)7-6-19(26)25(15-21)13-12-23(2)3/h4-5,14H,6-13,15H2,1-3H3
• InChIKey: WABJKUHLNPVBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(4-fluoro-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(4-fluoro-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(4-fluoro-3-methylbenzoyl)-2,9-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): -1.0241277
• LogD (pH = 7.4): 0.7311862
• Log P: 1.8305495
• 摩尔折射率: 105.3686 cm^3
• 极化性: 39.81446 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.19
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4