[(3aS,6aS)-2-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 395865
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C20H25N3O4/c1-26-17-6-2-3-7-18(17)27-11-15-9-16(22-21-15)19(25)23-10-14-5-4-8-20(14,12-23)13-24/h2-3,6-7,9,14,24H,4-5,8,10-13H2,1H3,(H,21,22)/t14-,20+/m1/s1
• InChIKey: WZQNZZYRPJIPJG-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.083089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5042075
• LogD (pH = 7.4): 1.5033418
• Log P: 1.5042199
• 摩尔折射率: 101.1175 cm^3
• 极化性: 38.535454 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.15
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6