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

• ChemBase编号: 565957
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C12H18N4O2/c1-7-11(15-18-14-7)4-12(17)16-5-9(8-2-3-8)10(13)6-16/h8-10H,2-6,13H2,1H3/t9-,10+/m1/s1
• InChIKey: OKJFHHRYWBGELG-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7231438
• LogD (pH = 7.4): -2.7189314
• Log P: -0.74412715
• 摩尔折射率: 65.8515 cm^3
• 极化性: 25.114143 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -1.92
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3