(1S,5R)-3-cyclobutanecarbonyl-6-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 673999
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)C)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)C
• InChI: InChI=1S/C22H32N4O2/c1-14(2)9-18-10-20(24-15(3)23-18)22(28)26-12-16-7-8-19(26)13-25(11-16)21(27)17-5-4-6-17/h10,14,16-17,19H,4-9,11-13H2,1-3H3/t16-,19+/m0/s1
• InChIKey: LVNCOBRGOZTJNA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6119528
• LogD (pH = 7.4): 2.6120124
• Log P: 2.612013
• 摩尔折射率: 108.3574 cm^3
• 极化性: 41.563892 Å^3
• 极化表面积: 66.4 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: 2.2
• LOG S: -3.88
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4