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

• ChemBase编号: 544515
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H22N4O2S/c1-25-12-15-5-6-16(24-15)17(23)22-10-13-3-4-14(22)11-21(9-13)18-19-7-2-8-20-18/h2,5-8,13-14H,3-4,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: QHBCTCQAZVUEFB-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0280547
• LogD (pH = 7.4): 2.030182
• Log P: 2.030209
• 摩尔折射率: 99.828 cm^3
• 极化性: 37.179623 Å^3
• 极化表面积: 62.47 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: 2.19
• LOG S: -3.68
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4