1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 854188
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1c(noc1CCCC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCCC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C21H27N3O3/c1-14-5-3-6-16(11-14)20-22-18(27-23-20)7-4-8-19(25)24-12-15(2)21(26,13-24)17-9-10-17/h3,5-6,11,15,17,26H,4,7-10,12-13H2,1-2H3/t15-,21+/m1/s1
• InChIKey: CXKFMRZZVFQXIJ-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.059956
• LogD (pH = 7.4): 3.0599563
• Log P: 3.0599563
• 摩尔折射率: 113.7839 cm^3
• 极化性: 39.951466 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.49
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6