1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 638441
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c12=NCCCn1c(CC(=O)N1CCC3([C@@H](C[C@@H]3OC)O)CC1)cs2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1csc2=NCCCn12)O
• InChI: InChI=1S/C17H25N3O3S/c1-23-14-10-13(21)17(14)3-7-19(8-4-17)15(22)9-12-11-24-16-18-5-2-6-20(12)16/h11,13-14,21H,2-10H2,1H3/t13-,14+/m1/s1
• InChIKey: CRLRISNIAVSICZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: (1R*,3S*)-7-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0770612
• LogD (pH = 7.4): -0.91177905
• Log P: -0.8224197
• 摩尔折射率: 95.2496 cm^3
• 极化性: 36.395382 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 0.0
• LOG S: -3.07
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3