7-(cyclopropylmethyl)-N-[4-(methylsulfanyl)phenyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 599477
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Nc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H27N3O2S/c1-26-17-7-5-16(6-8-17)21-19(25)23-12-10-20(14-23)9-2-11-22(18(20)24)13-15-3-4-15/h5-8,15H,2-4,9-14H2,1H3,(H,21,25)
• InChIKey: WPCHXPBCRRBWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-[4-(methylsulfanyl)phenyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-[4-(methylsulfanyl)phenyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-[4-(methylthio)phenyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.462382
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6854649
• LogD (pH = 7.4): 2.6854658
• Log P: 2.6854663
• 摩尔折射率: 106.7049 cm^3
• 极化性: 40.508823 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4