N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 594697
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCCCC3)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C18H28N2O2S/c1-23-12-14-8-11-17(22-14)18(21)20-16-10-9-15(16)19-13-6-4-2-3-5-7-13/h8,11,13,15-16,19H,2-7,9-10,12H2,1H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: UENKINXAZXZEEU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-5-[(methylthio)methyl]-2-furamide

理论计算性质

Provided by Chembridge

• LOG S: -3.98
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.73

JChem

• 摩尔折射率: 95.172 cm^3
• 极化性: 37.100945 Å^3
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.02106
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.07216395
• LogD (pH = 7.4): 0.61733985
• Log P: 3.1476986