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

• ChemBase编号: 756443
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(o1)CSc1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-21-11-15-7-8-16(13-21)22(12-15)20(23)19-10-9-17(24-19)14-25-18-5-3-2-4-6-18/h2-6,9-10,15-16H,7-8,11-14H2,1H3/t15-,16+/m0/s1
• InChIKey: SKNHNXVRRNWWJD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-{5-[(phenylthio)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): 0.30932912
• LogD (pH = 7.4): 2.0717127
• Log P: 2.7616966
• 摩尔折射率: 102.6444 cm^3
• 极化性: 39.310074 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4