(1R,5R)-6-(cyclopropylmethyl)-3-(3-fluoropyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 519903
• 分子式: C16H22FN3
• 平均质量: 275.3643832
• 单一同位素质量: 275.17977594
• SMILES: N1(c2c(F)cncc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Fc1cnccc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H22FN3/c17-15-7-18-6-5-16(15)20-10-13-3-4-14(11-20)19(9-13)8-12-1-2-12/h5-7,12-14H,1-4,8-11H2/t13-,14-/m1/s1
• InChIKey: PVUMVUAFIGTUQF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(3-fluoropyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(3-fluoropyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(3-fluoro-4-pyridinyl)-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): -1.3533797
• LogD (pH = 7.4): 0.6059933
• Log P: 2.2041023
• 摩尔折射率: 78.3596 cm^3
• 极化性: 29.81717 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.58
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3