(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 551311
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2)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)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C21H24N4O3/c1-14(2)8-10-24-16-7-6-15(19(24)26)12-23(13-16)20(27)17-11-22-18-5-3-4-9-25(18)21(17)28/h3-5,8-9,11,15-16H,6-7,10,12-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NTYPXFMSLTWMSF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{4-oxo-4H-pyrido[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-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 3-{[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88463384
• LogD (pH = 7.4): 0.88463473
• Log P: 0.88463473
• 摩尔折射率: 107.2819 cm^3
• 极化性: 39.899654 Å^3
• 极化表面积: 73.29 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: 0.96
• LOG S: -2.79
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3