4-[(4-{4-oxo-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}phenyl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 664388
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(c2[nH]c(=O)c3c(n2)CCC3)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1ccc(cc1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H21N3O3S/c22-18-15-2-1-3-16(15)19-17(20-18)14-6-4-13(5-7-14)12-21-8-10-25(23,24)11-9-21/h4-7H,1-3,8-12H2,(H,19,20,22)
• InChIKey: LVWGKPLBIBTXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{4-oxo-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}phenyl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(4-{4-oxo-3H,5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}phenyl)methyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 2-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.017711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6013332
• LogD (pH = 7.4): 0.5940848
• Log P: 0.60326374
• 摩尔折射率: 97.0627 cm^3
• 极化性: 37.632538 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.34
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3