(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 566216
• 分子式: C23H30N2OS
• 平均质量: 382.5621
• 单一同位素质量: 382.20788459
• SMILES: N1(Cc2c(SC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1SC
• InChI: InChI=1S/C23H30N2OS/c1-26-22-11-8-18(9-12-22)13-24-14-19-7-10-21(17-24)25(15-19)16-20-5-3-4-6-23(20)27-2/h3-6,8-9,11-12,19,21H,7,10,13-17H2,1-2H3/t19-,21+/m0/s1
• InChIKey: CRGUEGHEVOLNOC-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[2-(methylthio)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 45.537373 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4422015
• LogD (pH = 7.4): 3.5094252
• Log P: 4.5268674
• 摩尔折射率: 116.3069 cm^3

Provided by Chembridge

• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.37