(1S,5R)-N-[(2-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 775552
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)NCc3c(F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)NCc1ccccc1F
• InChI: InChI=1S/C21H23FN4O2/c22-19-4-2-1-3-17(19)11-24-21(28)26-13-15-5-6-18(26)14-25(12-15)20(27)16-7-9-23-10-8-16/h1-4,7-10,15,18H,5-6,11-14H2,(H,24,28)/t15-,18+/m0/s1
• InChIKey: BTULTUQVJPFRCP-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[(2-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-[(2-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-fluorobenzyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.122815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4521215
• LogD (pH = 7.4): 1.4549353
• Log P: 1.4549714
• 摩尔折射率: 103.318 cm^3
• 极化性: 39.009647 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: 0.85
• LOG S: -2.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3