7-methyl-6-oxo-N-[4-(1,3-thiazol-4-yl)phenyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 605231
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2ccc(c3ncsc3)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H22N4O2S/c1-22-9-2-7-19(17(22)24)8-10-23(12-19)18(25)21-15-5-3-14(4-6-15)16-11-26-13-20-16/h3-6,11,13H,2,7-10,12H2,1H3,(H,21,25)
• InChIKey: VYERFTWYOJDAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-oxo-N-[4-(1,3-thiazol-4-yl)phenyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-methyl-6-oxo-N-[4-(1,3-thiazol-4-yl)phenyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-methyl-6-oxo-N-[4-(1,3-thiazol-4-yl)phenyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.068692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9684721
• LogD (pH = 7.4): 1.9685385
• Log P: 1.9685403
• 摩尔折射率: 101.9766 cm^3
• 极化性: 39.548927 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.78
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2