(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 461374
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)7-10-24-16-6-5-15(18(24)26)11-23(12-16)19(27)17-14(3)22-20-21-8-4-9-25(17)20/h4,7-9,15-16H,5-6,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: DHEQKJQBRFYJGK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-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): 0.27549866
• LogD (pH = 7.4): 0.2755735
• Log P: 0.27557445
• 摩尔折射率: 104.7933 cm^3
• 极化性: 38.642445 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.1
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3