(1S,5R)-6-(cyclobutylmethyl)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 505361
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)c2c(nc(n1)C)scc2
• Canonical SMILES: Cc1nc2sccc2c(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H24N4OS/c1-12-20-17(16-7-8-25-18(16)21-12)22-10-14-5-6-15(11-22)23(19(14)24)9-13-3-2-4-13/h7-8,13-15H,2-6,9-11H2,1H3/t14-,15+/m0/s1
• InChIKey: PDYXXMXIZYHPAK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-methylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2-methylthieno[2,3-d]pyrimidin-4-yl)-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): 3.4362745
• LogD (pH = 7.4): 3.5392995
• Log P: 3.5407884
• 摩尔折射率: 99.4692 cm^3
• 极化性: 38.08321 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3