N-[2-(1H-indol-3-yl)ethyl]-6-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 406105
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCCc3c[nH]c4c3cccc4)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H33N5O2/c1-17(2)13-19-14-23(30-29-19)25(33)31-11-8-26(9-12-31)15-21(26)24(32)27-10-7-18-16-28-22-6-4-3-5-20(18)22/h3-6,14,16-17,21,28H,7-13,15H2,1-2H3,(H,27,32)(H,29,30)
• InChIKey: ADMAMVLVQIIRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-6-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-6-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-6-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.753212
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7838583
• LogD (pH = 7.4): 2.7821221
• Log P: 2.7839978
• 摩尔折射率: 129.6391 cm^3
• 极化性: 50.223473 Å^3
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.26
• LOG S: -6.62
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6