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

• ChemBase编号: 664410
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1c(nc(cc1N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H24N6OS/c1-12-6-16(21-18(20-12)22(2)3)23-7-13-4-5-15(9-23)24(17(13)25)8-14-10-26-11-19-14/h6,10-11,13,15H,4-5,7-9H2,1-3H3/t13-,15+/m0/s1
• InChIKey: DYNHLLVNXJMSDL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(dimethylamino)-6-methylpyrimidin-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-(dimethylamino)-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-(dimethylamino)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14085433
• LogD (pH = 7.4): 1.4256867
• Log P: 1.8928444
• 摩尔折射率: 103.274 cm^3
• 极化性: 38.155807 Å^3
• 极化表面积: 65.46 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: 1.37
• LOG S: -3.09
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4