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

• ChemBase编号: 513759
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Nc3ccc(F)cc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H21FN4O2/c21-16-2-4-17(5-3-16)23-20(27)25-12-14-1-6-18(25)13-24(11-14)19(26)15-7-9-22-10-8-15/h2-5,7-10,14,18H,1,6,11-13H2,(H,23,27)/t14-,18+/m0/s1
• InChIKey: ATLRHBHSYLLVPR-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.681094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.745217
• LogD (pH = 7.4): 1.7480305
• Log P: 1.7480668
• 摩尔折射率: 100.2638 cm^3
• 极化性: 37.167313 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.41
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2