9-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 664217
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C)c1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)18(15-5-4-6-16(21)13-15)19(26)24-11-9-20(10-12-24)8-7-17(25)23(3)14-20/h4-6,13,18H,7-12,14H2,1-3H3
• InChIKey: XVXLLCGGDCBMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(dimethylamino)(3-fluorophenyl)acetyl]-2-methyl-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): -0.1925806
• LogD (pH = 7.4): 1.1394413
• Log P: 1.272237
• 摩尔折射率: 99.4247 cm^3
• 极化性: 38.261246 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3