(1S,5R)-N-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 461905
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1(C(=O)Nc2ccc(F)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H23FN4O/c21-17-4-6-18(7-5-17)23-20(26)25-13-16-3-8-19(25)14-24(12-16)11-15-2-1-9-22-10-15/h1-2,4-7,9-10,16,19H,3,8,11-14H2,(H,23,26)/t16-,19+/m0/s1
• InChIKey: FFQSQPUCKFCHRN-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(4-fluorophenyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.681192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.036972355
• LogD (pH = 7.4): 1.7842512
• Log P: 2.3914711
• 摩尔折射率: 99.9347 cm^3
• 极化性: 37.65298 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3