N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 463890
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCCCC3)CC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C15H24N4O2/c1-10-14(19-21-18-10)15(20)17-13-9-8-12(13)16-11-6-4-2-3-5-7-11/h11-13,16H,2-9H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: UGQHFMVAFXHCAF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.817548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6614369
• LogD (pH = 7.4): -0.97148466
• Log P: 1.4601218
• 摩尔折射率: 79.8442 cm^3
• 极化性: 30.412382 Å^3
• 极化表面积: 80.05 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.75
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4