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

• ChemBase编号: 389314
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: N1(C(=O)c2ccncc2)[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)c1ccncc1
• InChI: InChI=1S/C20H22FN3O/c21-18-4-1-15(2-5-18)11-23-12-16-3-6-19(14-23)24(13-16)20(25)17-7-9-22-10-8-17/h1-2,4-5,7-10,16,19H,3,6,11-14H2/t16-,19+/m0/s1
• InChIKey: SUMHSUZSNDTIPV-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-isonicotinoyl-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): 0.22495335
• LogD (pH = 7.4): 1.9098083
• Log P: 2.3379467
• 摩尔折射率: 95.4734 cm^3
• 极化性: 36.309067 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: 1.42
• LOG S: -2.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3