(1S,5R)-6-(cyclopropylmethyl)-3-[(2,4-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 654328
• 分子式: C18H24F2N2
• 平均质量: 306.3933664
• 单一同位素质量: 306.19075522
• SMILES: N1([C@H]2CN(Cc3c(cc(cc3)F)F)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H24F2N2/c19-16-5-4-15(18(20)7-16)11-21-8-14-3-6-17(12-21)22(10-14)9-13-1-2-13/h4-5,7,13-14,17H,1-3,6,8-12H2/t14-,17+/m0/s1
• InChIKey: HUHIFDQEFOLPMM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2,4-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(2,4-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(2,4-difluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.14477661
• LogD (pH = 7.4): 1.8763033
• Log P: 3.3978295
• 摩尔折射率: 84.847 cm^3
• 极化性: 32.599773 Å^3
• 极化表面积: 6.48 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: 3.13
• LOG S: -3.1
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4