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

• ChemBase编号: 854387
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C1(=O)N([C@H]2CN(c3nc(ccn3)NC)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccc(n1)NC
• InChI: InChI=1S/C15H23N5O2/c1-16-13-5-6-17-15(18-13)19-9-11-3-4-12(10-19)20(14(11)21)7-8-22-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,16,17,18)/t11-,12+/m0/s1
• InChIKey: DTBZXXLTLJECIH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(methylamino)pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(methylamino)pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[4-(methylamino)-2-pyrimidinyl]-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: 1
• LogD (pH = 5.5): -0.60463005
• LogD (pH = 7.4): 0.46188205
• Log P: 0.6144952
• 摩尔折射率: 86.1924 cm^3
• 极化性: 31.554365 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.67
• LOG S: -2.85
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5