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

• ChemBase编号: 631521
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(c2n[nH]cc2)cc1)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C22H24N4O2/c27-22-17-6-7-18(26(22)12-16-4-2-1-3-5-16)14-25(13-17)15-19-8-9-21(28-19)20-10-11-23-24-20/h1-5,8-11,17-18H,6-7,12-15H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: WCYZLUPIUANESR-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35288498
• LogD (pH = 7.4): 2.1013243
• Log P: 2.714293
• 摩尔折射率: 107.478 cm^3
• 极化性: 42.409943 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5