N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 464210
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C(=O)C)C2)C2CC2)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C19H21N3O3/c1-12(23)22-10-16(13-7-8-13)17(11-22)21-19(24)15-9-20-25-18(15)14-5-3-2-4-6-14/h2-6,9,13,16-17H,7-8,10-11H2,1H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: LXZRTNYLGWBQTE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.947775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92025983
• LogD (pH = 7.4): 0.9202601
• Log P: 0.9202602
• 摩尔折射率: 93.1095 cm^3
• 极化性: 36.43473 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4