(1S,5R)-N-[2-(2-fluorophenyl)ethyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 777036
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: N1(C(=O)NCCc2c(F)cccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)NCCc1ccccc1F
• InChI: InChI=1S/C20H24FN5O/c21-18-5-2-1-4-16(18)8-11-24-20(27)26-13-15-6-7-17(26)14-25(12-15)19-22-9-3-10-23-19/h1-5,9-10,15,17H,6-8,11-14H2,(H,24,27)/t15-,17+/m0/s1
• InChIKey: JABRUHAISIECRF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[2-(2-fluorophenyl)ethyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-[2-(2-fluorophenyl)ethyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-[2-(2-fluorophenyl)ethyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.375918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5244777
• LogD (pH = 7.4): 2.526605
• Log P: 2.5266323
• 摩尔折射率: 102.397 cm^3
• 极化性: 38.25491 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.49
• LOG S: -4.87
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4