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

• ChemBase编号: 598541
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)NC(C)C)Cc1ncsc1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C19H26N6OS/c1-13(2)23-19-20-5-14(6-21-19)7-24-8-15-3-4-17(10-24)25(18(15)26)9-16-11-27-12-22-16/h5-6,11-13,15,17H,3-4,7-10H2,1-2H3,(H,20,21,23)/t15-,17+/m0/s1
• InChIKey: BZBXZIHYFFZRSX-DOTOQJQBSA-N

名称和登记号

名称

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

• Acid pKa: 15.503523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44914123
• LogD (pH = 7.4): 0.9682045
• Log P: 1.1384869
• 摩尔折射率: 107.4157 cm^3
• 极化性: 40.44311 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.33
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6