N-[2-(2-methoxyphenyl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 358106
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-33-24-10-6-5-7-20(24)11-14-28-26(32)23-17-27(23)12-15-31(16-13-27)19-22-18-29-30-25(22)21-8-3-2-4-9-21/h2-10,18,23H,11-17,19H2,1H3,(H,28,32)(H,29,30)
• InChIKey: IWQDUCUOGBQUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.447474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6502298
• LogD (pH = 7.4): 2.334675
• Log P: 3.7205498
• 摩尔折射率: 131.2054 cm^3
• 极化性: 51.75712 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.52
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7