1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(4-fluorophenyl)-2-hydroxyethan-1-one

• ChemBase编号: 567372
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)C(c2ccc(cc2)F)O)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C19H28FN3O2/c1-21-12-8-19(9-13-21)14-23(11-3-10-22(19)2)18(25)17(24)15-4-6-16(20)7-5-15/h4-7,17,24H,3,8-14H2,1-2H3
• InChIKey: XYZCEYARLFDCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(4-fluorophenyl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(4-fluorophenyl)-2-hydroxyethanone
• 别名: 2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-1-(4-fluorophenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.414278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0002894
• LogD (pH = 7.4): -1.3413548
• Log P: 0.53660125
• 摩尔折射率: 96.792 cm^3
• 极化性: 37.349037 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2