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

• ChemBase编号: 820173
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: N1(C(=O)c2c(ccnc2)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)c1cnccc1C
• InChI: InChI=1S/C21H24FN3O/c1-15-8-9-23-10-20(15)21(26)25-13-17-4-7-19(25)14-24(12-17)11-16-2-5-18(22)6-3-16/h2-3,5-6,8-10,17,19H,4,7,11-14H2,1H3/t17-,19+/m0/s1
• InChIKey: SQNBAXCIPFHDAF-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72436935
• LogD (pH = 7.4): 2.430361
• Log P: 2.851368
• 摩尔折射率: 100.5146 cm^3
• 极化性: 38.072342 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.97
• LOG S: -3.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3