(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 776455
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(c2n[nH]cc2)cc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(o1)c1cc[nH]n1)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)8-10-24-16-4-3-15(20(24)25)11-23(12-16)13-17-5-6-19(26-17)18-7-9-21-22-18/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: VHHGVJFLGVBWJR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[5-(1H-pyrazol-3-yl)furan-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-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.2
• 极化表面积: 65.37 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.207283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24684559
• LogD (pH = 7.4): 1.5267321
• Log P: 2.3510659
• 摩尔折射率: 101.9836 cm^3
• 极化性: 39.93875 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5