(1S,4S)-2-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 331292
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H21N3O3/c1-23-15-3-2-4-16(9-15)24-11-13-8-17(20-19-13)18(22)21-10-12-5-6-14(21)7-12/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,19,20)/t12-,14-/m0/s1
• InChIKey: QFYJNRYFCBJAFI-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 10.079468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.091965
• LogD (pH = 7.4): 2.091092
• Log P: 2.0919774
• 摩尔折射率: 90.2139 cm^3
• 极化性: 34.21674 Å^3
• 极化表面积: 67.45 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: 2.07
• LOG S: -3.35
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4