9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 536815
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C)O
• InChI: InChI=1S/C18H23FN2O3/c1-20-12-18(7-6-15(20)22)8-10-21(11-9-18)17(24)16(23)13-2-4-14(19)5-3-13/h2-5,16,23H,6-12H2,1H3
• InChIKey: FAWVRRWTPSDBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-fluorophenyl)(hydroxy)acetyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.414552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5634903
• LogD (pH = 7.4): 0.5634862
• Log P: 0.56349045
• 摩尔折射率: 87.6979 cm^3
• 极化性: 33.714336 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2