N-[(3R,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 600276
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nc(on1)C)N1C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)c1noc(n1)C)C
• InChI: InChI=1S/C16H26N4O3/c1-10(2)13-8-20(16-17-11(3)23-19-16)9-14(13)18-15(21)12-4-6-22-7-5-12/h10,12-14H,4-9H2,1-3H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: NOZNGZRWPFYKLX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.021815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.163146
• LogD (pH = 7.4): 1.1631479
• Log P: 1.1631479
• 摩尔折射率: 87.7663 cm^3
• 极化性: 32.786716 Å^3
• 极化表面积: 80.49 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: 1
• Log P: -0.31
• LOG S: -2.6
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4