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

• ChemBase编号: 673665
• 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(C[C@H]1CC2)Cc1cnc(nc1)C(C)C)Cc1ncsc1
• Canonical SMILES: CC(c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H25N5OS/c1-13(2)18-20-5-14(6-21-18)7-23-8-15-3-4-17(10-23)24(19(15)25)9-16-11-26-12-22-16/h5-6,11-13,15,17H,3-4,7-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QUUJALIYDLKLDH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-isopropylpyrimidin-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-isopropylpyrimidin-5-yl)methyl]-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): 0.3262385
• LogD (pH = 7.4): 1.7225814
• Log P: 1.8819857
• 摩尔折射率: 101.9343 cm^3
• 极化性: 39.21682 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5