3-[2-(4-fluorophenyl)-2-hydroxyacetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 672602
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)C(c1ccc(cc1)F)O)CC2
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCC2(CC1)N(C)CCCNC2=O)O
• InChI: InChI=1S/C18H24FN3O3/c1-21-10-2-9-20-17(25)18(21)7-11-22(12-8-18)16(24)15(23)13-3-5-14(19)6-4-13/h3-6,15,23H,2,7-12H2,1H3,(H,20,25)
• InChIKey: HPUJQCLDEYHJPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)-2-hydroxyacetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-(4-fluorophenyl)-2-hydroxyacetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(4-fluorophenyl)(hydroxy)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 12.401967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5171719
• LogD (pH = 7.4): -0.7970487
• Log P: -0.28294808
• 摩尔折射率: 91.7266 cm^3
• 极化性: 35.243805 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.36
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2