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

• ChemBase编号: 351983
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)c2nc(c[nH]2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C19H23FN4O/c1-13-8-21-18(22-13)19(25)24-11-15-4-7-17(24)12-23(10-15)9-14-2-5-16(20)6-3-14/h2-3,5-6,8,15,17H,4,7,9-12H2,1H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: YCYSLQCSIBYGPC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.235072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32645962
• LogD (pH = 7.4): 1.4040685
• Log P: 1.9460641
• 摩尔折射率: 94.6538 cm^3
• 极化性: 35.815037 Å^3
• 极化表面积: 52.23 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: 1.78
• LOG S: -3.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3