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

• ChemBase编号: 618549
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2S/c1-27-14-19-8-9-20(26-19)21(25)24-12-16-4-7-18(24)13-23(11-16)10-15-2-5-17(22)6-3-15/h2-3,5-6,8-9,16,18H,4,7,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: WLZRADBYMSTRQU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-{5-[(methylthio)methyl]-2-furoyl}-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): 1.1550347
• LogD (pH = 7.4): 2.8326852
• Log P: 3.2509882
• 摩尔折射率: 107.5482 cm^3
• 极化性: 40.83372 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.59
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5