(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 501736
• 分子式: C17H23N5OS2
• 平均质量: 377.52742
• 单一同位素质量: 377.13440238
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N5OS2/c1-11-14(19-10-18-11)8-21-5-12-3-4-13(7-21)22(6-12)16(23)15-9-25-17(20-15)24-2/h9-10,12-13H,3-8H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: CJPLBYSLGPHOFO-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35944435
• LogD (pH = 7.4): 1.3494676
• Log P: 1.7029287
• 摩尔折射率: 101.9063 cm^3
• 极化性: 38.87578 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4