(1R,5R)-6-(cyclobutylmethyl)-3-(5-fluoropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 768630
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: N1(C(=O)c2cc(F)cnc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Fc1cncc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H24FN3O/c19-16-6-15(7-20-8-16)18(23)22-11-14-4-5-17(12-22)21(10-14)9-13-2-1-3-13/h6-8,13-14,17H,1-5,9-12H2/t14-,17-/m1/s1
• InChIKey: SBPWDFZRZCHQTM-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-fluoropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(5-fluoropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(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): -1.4038783
• LogD (pH = 7.4): 0.14656985
• Log P: 1.8386195
• 摩尔折射率: 87.4038 cm^3
• 极化性: 33.37407 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: 1.68
• LOG S: -2.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3