N-(3-chloro-4-methoxyphenyl)-6-[2-(1H-indol-3-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 332402
• 分子式: C25H26ClN3O3
• 平均质量: 451.94524
• 单一同位素质量: 451.16626939
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26ClN3O3/c1-32-22-7-6-17(13-20(22)26)28-24(31)19-14-25(19)8-10-29(11-9-25)23(30)12-16-15-27-21-5-3-2-4-18(16)21/h2-7,13,15,19,27H,8-12,14H2,1H3,(H,28,31)
• InChIKey: CNQYARVFYQGPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-[2-(1H-indol-3-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-[2-(1H-indol-3-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-(1H-indol-3-ylacetyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2186365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4272919
• LogD (pH = 7.4): 3.4272919
• Log P: 3.4272919
• 摩尔折射率: 125.2164 cm^3
• 极化性: 48.885468 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -6.3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4