1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 677106
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)C(=O)CCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H32FN3O/c1-16-13-17(3-6-21(16)23)18-14-19-4-5-20(15-18)26(19)22(27)7-8-25-11-9-24(2)10-12-25/h3,6,13,18-20H,4-5,7-12,14-15H2,1-2H3/t18-,19+,20-
• InChIKey: BAXXJUBHAXHJMP-ACDBMABISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[3-(4-methyl-1-piperazinyl)propanoyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.043507487
• LogD (pH = 7.4): 1.7059871
• Log P: 2.8453388
• 摩尔折射率: 107.3624 cm^3
• 极化性: 41.440952 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4