N-[2-(1H-indol-3-yl)ethyl]-6-[3-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 427754
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(C(=O)c1cc(n3nccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc(c1)n1cccn1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N5O2/c34-26(29-13-9-21-19-30-25-8-2-1-7-23(21)25)24-18-28(24)10-15-32(16-11-28)27(35)20-5-3-6-22(17-20)33-14-4-12-31-33/h1-8,12,14,17,19,24,30H,9-11,13,15-16,18H2,(H,29,34)
• InChIKey: OOPOXLDGAIHLKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.609565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.08208
• LogD (pH = 7.4): 3.0821366
• Log P: 3.0821376
• 摩尔折射率: 136.0679 cm^3
• 极化性: 53.21505 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: 2.32
• LOG S: -7.21
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6