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

• ChemBase编号: 559171
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-4-6-16(9-19(14)22)21(27)25-12-15-5-7-18(25)13-24(11-15)20(26)17-3-2-8-23-10-17/h2-4,6,8-10,15,18H,5,7,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: KFLOQULEXOSAHV-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoro-4-methylbenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoro-4-methylbenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoro-4-methylbenzoyl)-3-(3-pyridinylcarbonyl)-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): 2.203025
• LogD (pH = 7.4): 2.207901
• Log P: 2.2079637
• 摩尔折射率: 100.8437 cm^3
• 极化性: 37.577534 Å^3
• 极化表面积: 53.51 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: 0.79
• LOG S: -2.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2