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

• ChemBase编号: 506880
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H28N2O3S/c1-25-13-17-4-5-18(24-17)19(22)21-11-14-2-3-16(21)12-20(10-14)15-6-8-23-9-7-15/h4-5,14-16H,2-3,6-13H2,1H3/t14-,16+/m0/s1
• InChIKey: KLJFLLHZNPOLGD-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8641208
• LogD (pH = 7.4): -0.27848762
• Log P: 1.3449992
• 摩尔折射率: 101.1947 cm^3
• 极化性: 38.920334 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.68
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4