(1R,5R)-3-(3-fluoro-4-methoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 689494
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C18H25FN2O3/c1-23-8-7-20-10-13-3-5-15(20)12-21(11-13)18(22)14-4-6-17(24-2)16(19)9-14/h4,6,9,13,15H,3,5,7-8,10-12H2,1-2H3/t13-,15-/m1/s1
• InChIKey: CNFKDMRLIFZLQU-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-fluoro-4-methoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-fluoro-4-methoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-fluoro-4-methoxybenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 34.55085 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.99630475
• LogD (pH = 7.4): 0.77775013
• Log P: 1.6264992
• 摩尔折射率: 90.5244 cm^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.04