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

• ChemBase编号: 729018
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H23N3O3S/c1-27-13-16-7-8-18(26-16)20(25)23-11-14-5-6-15(23)12-22(10-14)19(24)17-4-2-3-9-21-17/h2-4,7-9,14-15H,5-6,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: FXNIKSJSVZWYHX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{5-[(methylthio)methyl]-2-furoyl}-3-(pyridin-2-ylcarbonyl)-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): 1.6330442
• LogD (pH = 7.4): 1.6330596
• Log P: 1.6330597
• 摩尔折射率: 105.132 cm^3
• 极化性: 39.775753 Å^3
• 极化表面积: 66.65 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: 0.68
• LOG S: -2.59
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4