N-[2-(1H-indol-3-yl)ethyl]-6-(1-phenyl-1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 423287
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCCc3c[nH]c4c3cccc4)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1CCC2(CC1)CC2C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N5O2/c34-26(29-13-10-20-17-30-25-9-5-4-8-23(20)25)24-16-28(24)11-14-32(15-12-28)27(35)21-18-31-33(19-21)22-6-2-1-3-7-22/h1-9,17-19,24,30H,10-16H2,(H,29,34)
• InChIKey: LUQOLIAULMRGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0821319
• LogD (pH = 7.4): 3.0821373
• Log P: 3.0821376
• 摩尔折射率: 136.0679 cm^3
• 极化性: 53.220238 Å^3
• 极化表面积: 83.02 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -7.3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6