2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 682011
• 分子式: C18H21N5OS2
• 平均质量: 387.52224
• 单一同位素质量: 387.11875232
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=c1[nH]c(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2cscn2)nc2c1scc2
• InChI: InChI=1S/C18H21N5OS2/c24-18-17-15(3-4-26-17)20-16(21-18)9-23-6-12-1-2-14(23)8-22(5-12)7-13-10-25-11-19-13/h3-4,10-12,14H,1-2,5-9H2,(H,20,21,24)/t12-,14+/m0/s1
• InChIKey: YLWGKGMSACEGQN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.99409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.605637
• LogD (pH = 7.4): 1.0511961
• Log P: 1.2819271
• 摩尔折射率: 104.8791 cm^3
• 极化性: 39.23764 Å^3
• 极化表面积: 60.83 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.63
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4