(1S,6R)-9-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 667224
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H22N4O4/c1-26-16-4-2-3-5-17(16)27-11-12-8-15(22-21-12)19(25)23-13-6-7-14(23)10-20-18(24)9-13/h2-5,8,13-14H,6-7,9-11H2,1H3,(H,20,24)(H,21,22)/t13-,14+/m1/s1
• InChIKey: NCHHGZFDWPKCSJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 10.073388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7759279
• LogD (pH = 7.4): 0.77504265
• Log P: 0.7759404
• 摩尔折射率: 98.077 cm^3
• 极化性: 37.312878 Å^3
• 极化表面积: 96.55 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: 5
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.84
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5