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

• ChemBase编号: 517497
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C20H24N4O2/c1-2-11-24-17-8-7-16(20(24)26)12-23(13-17)19(25)15-5-3-14(4-6-15)18-9-10-21-22-18/h3-6,9-10,16-17H,2,7-8,11-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: JDFIGPQSZXWSTL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[4-(1H-pyrazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-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): 2.2453492
• LogD (pH = 7.4): 2.245496
• Log P: 2.245498
• 摩尔折射率: 100.1987 cm^3
• 极化性: 39.080338 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: 1.11
• LOG S: -2.72
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4