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

• ChemBase编号: 528277
• 分子式: C25H24ClN3O5
• 平均质量: 481.92816
• 单一同位素质量: 481.14044856
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCC2(C(C2)C(=O)Nc2cc(c(cc2)OC)Cl)CC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C25H24ClN3O5/c1-34-20-7-6-15(12-19(20)26)27-22(31)18-13-25(18)8-10-28(11-9-25)21(30)14-29-23(32)16-4-2-3-5-17(16)24(29)33/h2-7,12,18H,8-11,13-14H2,1H3,(H,27,31)
• InChIKey: LCMPMMOATKBVQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1126182
• LogD (pH = 7.4): 2.1126182
• Log P: 2.1126182
• 摩尔折射率: 127.0604 cm^3
• 极化性: 47.58667 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.66
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4