(3S,4S)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 787311
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(nnc(o1)CCC)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C14H22N4O3/c1-2-5-12-15-16-13(21-12)14(20)18-8-10(11(19)9-18)17-6-3-4-7-17/h10-11,19H,2-9H2,1H3/t10-,11-/m0/s1
• InChIKey: ISGVBMDEVHGXFE-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.164965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.731732
• LogD (pH = 7.4): -0.9929745
• Log P: -0.41925874
• 摩尔折射率: 78.225 cm^3
• 极化性: 29.242674 Å^3
• 极化表面积: 82.7 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: -0.63
• LOG S: -2.12
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4