(3S,4S)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 330756
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H23N3O3/c20-16(21)13-8-19(7-12(13)10-5-6-10)9-14-17-15(22-18-14)11-3-1-2-4-11/h10-13H,1-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: XESJBYIXSIUVJT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2163312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4385964
• LogD (pH = 7.4): -0.71047914
• Log P: -0.43862188
• 摩尔折射率: 81.2153 cm^3
• 极化性: 31.048267 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.32
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5