(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 436032
• 分子式: C22H25FN2OS
• 平均质量: 384.5101032
• 单一同位素质量: 384.16716265
• SMILES: N1(C(=O)c2ccc(SC)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2OS/c1-27-21-10-5-18(6-11-21)22(26)25-14-17-4-9-20(25)15-24(13-17)12-16-2-7-19(23)8-3-16/h2-3,5-8,10-11,17,20H,4,9,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: NYDMLNAGUHFOHB-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[4-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0017817
• LogD (pH = 7.4): 3.7073264
• Log P: 4.183836
• 摩尔折射率: 110.3892 cm^3
• 极化性: 42.085754 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4