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

• ChemBase编号: 782566
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(c(nc1N(C)C)C)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12-13(2)19-18(21(3)4)20-16(12)22-10-14-6-7-15(11-22)23(17(14)24)8-9-25-5/h14-15H,6-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: TUFLLDQKYPPATJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-6-(2-methoxyethyl)-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): 0.24436173
• LogD (pH = 7.4): 1.5710328
• Log P: 1.8945525
• 摩尔折射率: 100.0599 cm^3
• 极化性: 36.907036 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5