(1S,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 569849
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H28N6S/c1-3-26-19-20-6-16(7-21-19)10-25-9-15-4-5-17(25)11-24(8-15)12-18-14(2)22-13-23-18/h6-7,13,15,17H,3-5,8-12H2,1-2H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: UTPOIQZAOMGPTF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(ethylthio)-5-pyrimidinyl]methyl}-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7463185
• LogD (pH = 7.4): 0.8162149
• Log P: 1.6257455
• 摩尔折射率: 108.6756 cm^3
• 极化性: 41.636715 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.74
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6