N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 577900
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@H](NC2CCCCCCC2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N[C@H]1CC[C@H]1NC1CCCCCCC1
• InChI: InChI=1S/C17H27N3OS/c1-12-18-16(11-22-12)17(21)20-15-10-9-14(15)19-13-7-5-3-2-4-6-8-13/h11,13-15,19H,2-10H2,1H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: BXBXWSWAYMQAIV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.741964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1552604
• LogD (pH = 7.4): 0.5342345
• Log P: 3.064606
• 摩尔折射率: 89.1322 cm^3
• 极化性: 34.882458 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.75
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4