3-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 758331
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)C2CN(C(=O)N)CCC2)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C21H28FN3O2/c1-13-9-14(4-7-19(13)22)16-10-17-5-6-18(11-16)25(17)20(26)15-3-2-8-24(12-15)21(23)27/h4,7,9,15-18H,2-3,5-6,8,10-12H2,1H3,(H2,23,27)/t15?,16-,17+,18-
• InChIKey: QJBIWBIYOSZQBT-XQJIBGEZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.898679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4055877
• LogD (pH = 7.4): 2.40559
• Log P: 2.40559
• 摩尔折射率: 101.7041 cm^3
• 极化性: 38.925808 Å^3
• 极化表面积: 66.64 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: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.64
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2