N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 349248
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(noc1CCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-4-6-15(13-14)21-24-20(27-25-21)12-11-19(26)23-18-10-9-17(18)22-16-7-2-3-8-16/h4-6,13,16-18,22H,2-3,7-12H2,1H3,(H,23,26)/t17-,18+/m1/s1
• InChIKey: VPQBNECFJQCSRW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.305817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13275585
• LogD (pH = 7.4): 1.0336075
• Log P: 3.4613647
• 摩尔折射率: 115.1983 cm^3
• 极化性: 40.85306 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.39
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7