(2S)-1-{1-[(tert-butoxy)carbonyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 119420
• 分子式: C16H26N2O5
• 平均质量: 326.38804
• 单一同位素质量: 326.18417194
• SMILES: N1(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H26N2O5/c1-16(2,3)23-15(22)17-9-6-11(7-10-17)13(19)18-8-4-5-12(18)14(20)21/h11-12H,4-10H2,1-3H3,(H,20,21)/t12-/m0/s1
• InChIKey: SFPANDZRFRLKER-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{1-[(tert-butoxy)carbonyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[1-(tert-butoxycarbonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
• 别名: (S)-1-(1-(tert-butoxycarbonyl)piperidine-4-carbonyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 162107815
• PubChem CID: 663178

理论计算性质

• Acid pKa: 3.688805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9100911
• LogD (pH = 7.4): -2.4103937
• Log P: 0.89957184
• 摩尔折射率: 83.0569 cm^3
• 极化性: 32.4702 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true