N-[(3S,4R)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 553693
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)NC(=O)C)c(C2CC2)ocn1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C16H23N3O3/c1-3-4-12-7-19(8-13(12)18-10(2)20)16(21)14-15(11-5-6-11)22-9-17-14/h9,11-13H,3-8H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
• InChIKey: NOZPDXXQIRKONG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.01806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.560836
• LogD (pH = 7.4): 0.56083614
• Log P: 0.56083614
• 摩尔折射率: 81.1889 cm^3
• 极化性: 30.984327 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.55
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5