(1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 713274
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c(ccc(c3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)F
• InChI: InChI=1S/C20H23FN4O2/c1-27-17-4-5-18(21)15(8-17)12-24-10-14-2-3-16(24)13-25(11-14)20(26)19-9-22-6-7-23-19/h4-9,14,16H,2-3,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: XCMJVQCOZKRSSY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-fluoro-5-methoxybenzyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08978443
• LogD (pH = 7.4): 1.222808
• Log P: 1.3484533
• 摩尔折射率: 99.4077 cm^3
• 极化性: 37.97523 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4