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

• ChemBase编号: 765766
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ncc3CCC)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H30N4O/c1-3-5-16-10-21-14(2)22-19(16)23-12-17-8-9-18(13-23)24(20(17)25)11-15-6-4-7-15/h10,15,17-18H,3-9,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: LICKEPLRYNOZSA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0295956
• LogD (pH = 7.4): 3.649144
• Log P: 3.6678727
• 摩尔折射率: 100.4197 cm^3
• 极化性: 38.007442 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5