(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[2-(3-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 824831
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1cc(OC)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)OCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O2/c1-27-22-3-2-4-23(13-22)28-12-11-26-16-19-7-10-21(26)17-25(15-19)14-18-5-8-20(24)9-6-18/h2-6,8-9,13,19,21H,7,10-12,14-17H2,1H3/t19-,21+/m0/s1
• InChIKey: JVTUOJSBWIFSDF-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[2-(3-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[2-(3-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[2-(3-methoxyphenoxy)ethyl]-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): 0.21608728
• LogD (pH = 7.4): 2.3696275
• Log P: 3.9609287
• 摩尔折射率: 109.704 cm^3
• 极化性: 42.774345 Å^3
• 极化表面积: 24.94 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: 3.75
• LOG S: -4.2
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7