6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 583163
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c12c(c(c(s1)C(=O)N1CCC3([C@@H](C[C@@H]3OCC)O)CC1)C)c(=O)[nH]cn2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1sc2c(c1C)c(=O)[nH]cn2)O
• InChI: InChI=1S/C18H23N3O4S/c1-3-25-12-8-11(22)18(12)4-6-21(7-5-18)17(24)14-10(2)13-15(23)19-9-20-16(13)26-14/h9,11-12,22H,3-8H2,1-2H3,(H,19,20,23)/t11-,12+/m1/s1
• InChIKey: YRGNAXQZWPZYMT-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.789113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49877685
• LogD (pH = 7.4): 0.4972623
• Log P: 0.49882638
• 摩尔折射率: 99.3139 cm^3
• 极化性: 36.672443 Å^3
• 极化表面积: 91.23 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: 2
• Log P: 0.34
• LOG S: -3.55
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3