(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(5-fluoropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 415541
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(C(=O)c2cc(F)cnc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24FN3O/c23-19-7-18(10-24-11-19)22(27)26-13-15-5-6-20(26)14-25(12-15)21-8-16-3-1-2-4-17(16)9-21/h1-4,7,10-11,15,20-21H,5-6,8-9,12-14H2/t15-,20+/m0/s1
• InChIKey: OLQYXNKVOGFVPU-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(5-fluoropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(5-fluoropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(5-fluoro-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): -0.36703488
• LogD (pH = 7.4): 1.3049681
• Log P: 2.7262633
• 摩尔折射率: 103.2082 cm^3
• 极化性: 39.112766 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2