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

• ChemBase编号: 462655
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-26-15-19-9-10-20(25-19)21(24)23-13-17-7-8-18(23)14-22(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,17-18H,7-8,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: BHDNPSPCASQSEX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-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): 0.38468108
• LogD (pH = 7.4): 2.1560702
• Log P: 3.1082861
• 摩尔折射率: 107.3318 cm^3
• 极化性: 41.166958 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: 2.94
• LOG S: -4.41
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5