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

• ChemBase编号: 712856
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H26N4O2S/c1-13-17(21-12-20-13)10-22-7-14-3-4-15(9-22)23(8-14)19(24)18-6-5-16(25-18)11-26-2/h5-6,12,14-15H,3-4,7-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: WARYISZMHZJBET-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{5-[(methylthio)methyl]-2-furoyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9768516
• LogD (pH = 7.4): 0.7125426
• Log P: 1.0411875
• 摩尔折射率: 104.7556 cm^3
• 极化性: 39.76193 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.8
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5