N-(2-chloro-6-methylphenyl)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 349127
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Nc2c(Cl)cccc2C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-14-4-2-5-16(21)17(14)22-19(26)24-11-9-20(13-24)8-3-10-23(18(20)25)12-15-6-7-15/h2,4-5,15H,3,6-13H2,1H3,(H,22,26)
• InChIKey: SGYUJAAHKIXCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.151468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1747139
• LogD (pH = 7.4): 3.174708
• Log P: 3.1747153
• 摩尔折射率: 103.792 cm^3
• 极化性: 39.288765 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3