(1R,5R)-6-(cyclopropylmethyl)-3-(2,6-difluoro-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 579991
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1(C(=O)c2c(c(ccc2F)OC)F)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)F
• InChI: InChI=1S/C19H24F2N2O2/c1-25-16-7-6-15(20)17(18(16)21)19(24)23-10-13-4-5-14(11-23)22(9-13)8-12-2-3-12/h6-7,12-14H,2-5,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: OQEXOEFPXSPKHI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(2,6-difluoro-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(2,6-difluoro-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(2,6-difluoro-3-methoxybenzoyl)-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): -0.4469559
• LogD (pH = 7.4): 1.2503273
• Log P: 2.5967538
• 摩尔折射率: 91.6393 cm^3
• 极化性: 34.67242 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4