N-[(3R,4S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-propoxyacetamide

• ChemBase编号: 320428
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)COCCC)C(C)C)noc1C1CC1
• Canonical SMILES: CCCOCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1noc(n1)C1CC1
• InChI: InChI=1S/C17H28N4O3/c1-4-7-23-10-15(22)18-14-9-21(8-13(14)11(2)3)17-19-16(24-20-17)12-5-6-12/h11-14H,4-10H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: ZXRHKPFLHFEBAN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-propoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-isopropylpyrrolidin-3-yl]-2-propoxyacetamide
• 别名: N-[(3R*,4S*)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-isopropyl-3-pyrrolidinyl]-2-propoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.752201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2271461
• LogD (pH = 7.4): 2.227147
• Log P: 2.227147
• 摩尔折射率: 92.1408 cm^3
• 极化性: 34.61672 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.0
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8