(1S,5R)-6-propyl-3-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 850543
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3n4c(=NCCC4)sc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H26N4O2S/c1-2-7-21-14-5-4-13(17(21)24)10-20(11-14)16(23)9-15-12-25-18-19-6-3-8-22(15)18/h12-14H,2-11H2,1H3/t13-,14+/m0/s1
• InChIKey: BDHQFXIOMZBYLY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96704674
• LogD (pH = 7.4): 0.1982356
• Log P: 0.28759494
• 摩尔折射率: 100.3638 cm^3
• 极化性: 38.118736 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.71
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4