(1R,6S)-N-[2-(2-fluorophenoxy)pyridin-3-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 688200
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-24-14-8-9-15(24)13-25(12-10-14)20(26)23-17-6-4-11-22-19(17)27-18-7-3-2-5-16(18)21/h2-7,11,14-15H,8-10,12-13H2,1H3,(H,23,26)/t14-,15+/m0/s1
• InChIKey: URJTYVXEWGTXMU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-[2-(2-fluorophenoxy)pyridin-3-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-[2-(2-fluorophenoxy)pyridin-3-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-[2-(2-fluorophenoxy)pyridin-3-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.982554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32209468
• LogD (pH = 7.4): 1.3465159
• Log P: 2.776948
• 摩尔折射率: 101.8018 cm^3
• 极化性: 38.4136 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3