9-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-2,4-dione

• ChemBase编号: 467260
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C(=O)(N1CCC2(CC(=O)NC(=O)C2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: O=C1NC(=O)CC2(C1)CCN(CC2)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C19H24FN3O3/c1-22(2)17(13-4-3-5-14(20)10-13)18(26)23-8-6-19(7-9-23)11-15(24)21-16(25)12-19/h3-5,10,17H,6-9,11-12H2,1-2H3,(H,21,24,25)
• InChIKey: XPHAELHJOINZKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
• IUPAC传统名: 9-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
• 别名: 9-[(dimethylamino)(3-fluorophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.794884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98602647
• LogD (pH = 7.4): 0.34597814
• Log P: 0.47879118
• 摩尔折射率: 94.7055 cm^3
• 极化性: 36.535923 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3