(1R,3S,5S)-8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 558374
• 分子式: C20H27FN2
• 平均质量: 314.4401832
• 单一同位素质量: 314.21582709
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1[C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H27FN2/c1-12-6-13(2-5-20(12)21)14-7-15-3-4-16(8-14)23(15)11-19-17-9-22-10-18(17)19/h2,5-6,14-19,22H,3-4,7-11H2,1H3/t14-,15+,16-,17-,18+,19+
• InChIKey: VLLFXDMHVJBCQL-TUPNRVOGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-8-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.6076133
• LogD (pH = 7.4): -3.051371
• Log P: 3.124255
• 摩尔折射率: 91.8261 cm^3
• 极化性: 35.745514 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.13
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3