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

• ChemBase编号: 672222
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCCSC)C(C)C)ncoc1C
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1ncoc1C
• InChI: InChI=1S/C16H27N3O2S/c1-11(2)13-8-19(6-5-7-22-4)9-14(13)18-16(20)15-12(3)21-10-17-15/h10-11,13-14H,5-9H2,1-4H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: JPBDOJJTKRJDKN-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4163376
• LogD (pH = 7.4): 0.19790049
• Log P: 1.7608593
• 摩尔折射率: 91.5092 cm^3
• 极化性: 35.040188 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.01
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7