(1R,5R)-3-methanesulfonyl-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 413132
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)n2c(nc1C)nccc2
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-11-14(20-7-3-6-17-16(20)18-11)15(22)21-9-12-4-5-13(21)10-19(8-12)25(2,23)24/h3,6-7,12-13H,4-5,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: SOWWKCAMQHQRQY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-methyl-3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7042778
• LogD (pH = 7.4): -1.7042035
• Log P: -1.7042025
• 摩尔折射率: 93.8741 cm^3
• 极化性: 35.70082 Å^3
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 1