1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 407189
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)Cc2nonc2C)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1nonc1C
• InChI: InChI=1S/C16H20N4O3/c1-10-15(19-23-18-10)7-16(21)20-8-13(14(17)9-20)11-3-5-12(22-2)6-4-11/h3-6,13-14H,7-9,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: JFGFBNKRKNHUJF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.944081
• LogD (pH = 7.4): -1.640191
• Log P: -0.03585628
• 摩尔折射率: 85.0623 cm^3
• 极化性: 32.405605 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.81
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4