(3S,4S)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 698109
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nc(no1)COC)C(=O)O
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H19N3O4/c1-19-7-11-14-12(20-15-11)6-16-4-9(8-2-3-8)10(5-16)13(17)18/h8-10H,2-7H2,1H3,(H,17,18)/t9-,10+/m0/s1
• InChIKey: SDMQTBRRIYPOAU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.200104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3063116
• LogD (pH = 7.4): -2.395771
• Log P: -2.3080618
• 摩尔折射率: 71.0675 cm^3
• 极化性: 27.09017 Å^3
• 极化表面积: 88.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 0.48
• LOG S: -3.73
• 极化表面积: 88.69 Å^2