(1R,5R)-3-(5-fluoro-2-methylbenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 697412
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C18H25FN2O2/c1-13-3-5-15(19)9-17(13)18(22)21-11-14-4-6-16(12-21)20(10-14)7-8-23-2/h3,5,9,14,16H,4,6-8,10-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: NTWIKYYFPIQJPQ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-fluoro-2-methylbenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-fluoro-2-methylbenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(5-fluoro-2-methylbenzoyl)-6-(2-methoxyethyl)-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): -0.33433402
• LogD (pH = 7.4): 1.4397888
• Log P: 2.2975917
• 摩尔折射率: 89.1024 cm^3
• 极化性: 33.7725 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: 1.6
• LOG S: -2.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4