(1S,5R)-3-[2-(3,5-difluorophenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 763664
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(cc(c3)F)F)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O2/c1-2-5-22-16-4-3-13(18(22)24)10-21(11-16)17(23)8-12-6-14(19)9-15(20)7-12/h6-7,9,13,16H,2-5,8,10-11H2,1H3/t13-,16+/m0/s1
• InChIKey: VBAWLQJBZPDDLP-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3,5-difluorophenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3,5-difluorophenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-difluorophenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1738071
• LogD (pH = 7.4): 2.1738076
• Log P: 2.1738076
• 摩尔折射率: 86.2313 cm^3
• 极化性: 32.79531 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.67
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4