(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 359212
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[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)c1ccc(cc1)c1cc[nH]n1)C
• InChI: InChI=1S/C22H26N4O2/c1-15(2)10-12-26-19-8-7-18(22(26)28)13-25(14-19)21(27)17-5-3-16(4-6-17)20-9-11-23-24-20/h3-6,9-11,18-19H,7-8,12-14H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: FGDMOOUFUKYPHH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.759215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.727265
• LogD (pH = 7.4): 2.727412
• Log P: 2.7274137
• 摩尔折射率: 110.0443 cm^3
• 极化性: 42.52566 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.66
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4