(1S,5R)-3-{3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 338745
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c12c(sc(c1C)C(=O)N1C[C@H]3C(=O)N([C@@H](C1)CC3)CCC)ncn(c2=O)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C19H24N4O3S/c1-4-7-23-13-6-5-12(17(23)24)8-22(9-13)19(26)15-11(2)14-16(27-15)20-10-21(3)18(14)25/h10,12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: UIGBQVZIRXZQAW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 3,5-dimethyl-6-{[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4756784
• LogD (pH = 7.4): 1.4757087
• Log P: 1.4757091
• 摩尔折射率: 104.5762 cm^3
• 极化性: 38.380352 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.66
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3