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

• ChemBase编号: 824232
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(Cc1c(n[nH]c1)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC2(CC1)CC2C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H33N5O2/c1-36-23-8-6-20(7-9-23)27-22(18-32-33-27)19-34-14-11-29(12-15-34)16-25(29)28(35)30-13-10-21-17-31-26-5-3-2-4-24(21)26/h2-9,17-18,25,31H,10-16,19H2,1H3,(H,30,35)(H,32,33)
• InChIKey: GIAKPWNDMCFGAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.49888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.80321425
• LogD (pH = 7.4): 2.5124476
• Log P: 3.8193116
• 摩尔折射率: 142.2919 cm^3
• 极化性: 56.982704 Å^3
• 极化表面积: 86.04 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: 3
• Log P: 3.09
• LOG S: -5.0
• 极化表面积: 86.04 Å^2
• 可自由旋转的化学键: 7