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

• ChemBase编号: 769680
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3C(=O)N([C@@H](C1)CC3)CC=C(C)C)cccc2
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(=O)n2c(n1)cccc2)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)8-10-24-18-7-6-16(21(24)27)12-23(14-18)13-17-11-20(26)25-9-4-3-5-19(25)22-17/h3-5,8-9,11,16,18H,6-7,10,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: AKMSUKWQVRLGRN-FUHWJXTLSA-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]pyrimidin-2-yl}methyl)-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]pyrimidin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 2-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-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): -0.92418593
• LogD (pH = 7.4): 0.83727413
• Log P: 1.5208914
• 摩尔折射率: 108.6816 cm^3
• 极化性: 40.19741 Å^3
• 极化表面积: 56.22 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: 2.61
• LOG S: -4.1
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4