ethyl 4-[(2S,4S)-4-amino-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 853521
• 分子式: C14H26N4O3
• 平均质量: 298.38124
• 单一同位素质量: 298.20049071
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C14H26N4O3/c1-3-21-14(20)17-6-4-11(5-7-17)18-9-10(15)8-12(18)13(19)16-2/h10-12H,3-9,15H2,1-2H3,(H,16,19)/t10-,12-/m0/s1
• InChIKey: APGOOMOSWVOSAY-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2S,4S)-4-amino-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2S,4S)-4-amino-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-{(2S,4S)-4-amino-2-[(methylamino)carbonyl]pyrrolidin-1-yl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.479068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.685248
• LogD (pH = 7.4): -3.2788222
• Log P: -1.3221399
• 摩尔折射率: 79.1478 cm^3
• 极化性: 31.257689 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.35
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4