1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 656628
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)CN(CCOC)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3O2/c1-22(9-10-26-2)15-20(25)24-13-17-5-8-19(24)14-23(12-17)11-16-3-6-18(21)7-4-16/h3-4,6-7,17,19H,5,8-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: DUBXHYWXPYYBDN-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3760874
• LogD (pH = 7.4): 0.6908092
• Log P: 1.5459676
• 摩尔折射率: 101.4323 cm^3
• 极化性: 39.261814 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.06
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7