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

• ChemBase编号: 453734
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)NCc3ccc(F)cc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H23FN4O2/c22-18-6-3-15(4-7-18)10-24-21(28)26-13-16-5-8-19(26)14-25(12-16)20(27)17-2-1-9-23-11-17/h1-4,6-7,9,11,16,19H,5,8,10,12-14H2,(H,24,28)/t16-,19+/m0/s1
• InChIKey: KFPKKTFXCPOXRI-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.090862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4500328
• LogD (pH = 7.4): 1.4549087
• Log P: 1.4549714
• 摩尔折射率: 103.318 cm^3
• 极化性: 39.010403 Å^3
• 极化表面积: 65.54 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: 0.94
• LOG S: -2.79
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3