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

• ChemBase编号: 686739
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC2CCC2)C(C)C)ncoc1C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ncoc1C)CC1CCC1)C
• InChI: InChI=1S/C17H27N3O2/c1-11(2)14-8-20(7-13-5-4-6-13)9-15(14)19-17(21)16-12(3)22-10-18-16/h10-11,13-15H,4-9H2,1-3H3,(H,19,21)/t14-,15+/m1/s1
• InChIKey: QEEIDONXKIMWGL-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3498955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3546077
• LogD (pH = 7.4): 0.060159586
• Log P: 1.9777689
• 摩尔折射率: 86.2149 cm^3
• 极化性: 33.09117 Å^3
• 极化表面积: 58.37 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: 2.02
• LOG S: -3.15
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5