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

• ChemBase编号: 623291
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(Cc2c(cc(cc2)OC)F)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C18H27FN2O2/c1-22-8-7-21-11-14-3-5-16(21)13-20(10-14)12-15-4-6-17(23-2)9-18(15)19/h4,6,9,14,16H,3,5,7-8,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: VXUJYMIKLVTPLI-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0210677
• LogD (pH = 7.4): 0.55014485
• Log P: 2.2699034
• 摩尔折射率: 90.1953 cm^3
• 极化性: 35.041073 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.12
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6