(1S,5R)-6-(3,4-difluorobenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 325697
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H24F2N2O2/c20-17-4-2-14(9-18(17)21)19(24)23-11-13-1-3-16(23)12-22(10-13)15-5-7-25-8-6-15/h2,4,9,13,15-16H,1,3,5-8,10-12H2/t13-,16+/m0/s1
• InChIKey: KNISTHJYCAVVNO-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,4-difluorobenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,4-difluorobenzoyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,4-difluorobenzoyl)-3-(tetrahydro-2H-pyran-4-yl)-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): -1.3781377
• LogD (pH = 7.4): 0.07233806
• Log P: 1.9350339
• 摩尔折射率: 91.7096 cm^3
• 极化性: 34.681942 Å^3
• 极化表面积: 32.78 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: 3.38
• LOG S: -4.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2