(1S,5R)-3-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 831300
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)C)C(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H25N5OS/c1-12(2)18-21-13(3)6-17(22-18)23-7-14-4-5-16(9-23)24(19(14)25)8-15-10-26-11-20-15/h6,10-12,14,16H,4-5,7-9H2,1-3H3/t14-,16+/m0/s1
• InChIKey: SREVVDWFSIMFML-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-isopropyl-6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-isopropyl-6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8222811
• LogD (pH = 7.4): 2.9089448
• Log P: 2.979512
• 摩尔折射率: 102.7252 cm^3
• 极化性: 38.76167 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.87
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4