N-[(3R,4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 533164
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: n1c(noc1CC)CN1C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C(C)C
• Canonical SMILES: CCc1onc(n1)CN1C[C@@H]([C@H](C1)NC(=O)C(OC)(C)C)C(C)C
• InChI: InChI=1S/C17H30N4O3/c1-7-15-19-14(20-24-15)10-21-8-12(11(2)3)13(9-21)18-16(22)17(4,5)23-6/h11-13H,7-10H2,1-6H3,(H,18,22)/t12-,13+/m1/s1
• InChIKey: IZZBJGSTIRVTGQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-isopropylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-{(3R*,4S*)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.633237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2471471
• LogD (pH = 7.4): 1.8482326
• Log P: 1.8651314
• 摩尔折射率: 92.9819 cm^3
• 极化性: 35.712254 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.92
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7