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

• ChemBase编号: 658616
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(=O)N([C@H]2CN(c3nc(nc(c3)C(C)C)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(C)nc(c1)C(C)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)16-9-17(20-13(3)19-16)21-10-14-5-6-15(11-21)22(18(14)23)7-8-24-4/h9,12,14-15H,5-8,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: DFPQQNLSAUPCHM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-isopropyl-2-methylpyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-isopropyl-2-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2576193
• LogD (pH = 7.4): 2.3491337
• Log P: 2.4211822
• 摩尔折射率: 94.4699 cm^3
• 极化性: 35.75645 Å^3
• 极化表面积: 58.56 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: 1.23
• LOG S: -2.67
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5