6-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 516804
• 分子式: C28H28ClN3O3
• 平均质量: 489.99322
• 单一同位素质量: 489.18191945
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(Cc1c(=O)c3c(oc1)ccc(c3)Cl)CC2
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(co2)CN1CCC2(CC1)CC2C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H28ClN3O3/c29-20-5-6-25-22(13-20)26(33)19(17-35-25)16-32-11-8-28(9-12-32)14-23(28)27(34)30-10-7-18-15-31-24-4-2-1-3-21(18)24/h1-6,13,15,17,23,31H,7-12,14,16H2,(H,30,34)
• InChIKey: VMPSILNPOBKLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(6-chloro-4-oxochromen-3-yl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.549912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1773412
• LogD (pH = 7.4): 3.6316772
• Log P: 3.8221319
• 摩尔折射率: 136.7279 cm^3
• 极化性: 53.797077 Å^3
• 极化表面积: 74.43 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: 3.12
• LOG S: -5.56
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6