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

• ChemBase编号: 658555
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: N1(C(=O)c2c(F)cncc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H22FN3O/c18-16-7-19-6-5-15(16)17(22)21-10-13-3-4-14(11-21)20(9-13)8-12-1-2-12/h5-7,12-14H,1-4,8-11H2/t13-,14-/m1/s1
• InChIKey: FUTSEUCRFNLVPP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(3-fluoropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(3-fluoropyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(3-fluoroisonicotinoyl)-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): -1.6996177
• LogD (pH = 7.4): -0.027809242
• Log P: 1.3940507
• 摩尔折射率: 82.8028 cm^3
• 极化性: 31.539091 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: 0.4
• LOG S: -1.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3