ethyl 4-{[(1R,2S)-2-[3-(1H-1,2,4-triazol-1-yl)propanamido]cyclobutyl]amino}piperidine-1-carboxylate

• ChemBase编号: 627927
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: N1(C(=O)OCC)CCC(N[C@H]2[C@@H](NC(=O)CCn3ncnc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)CCn1cncn1
• InChI: InChI=1S/C17H28N6O3/c1-2-26-17(25)22-8-5-13(6-9-22)20-14-3-4-15(14)21-16(24)7-10-23-12-18-11-19-23/h11-15,20H,2-10H2,1H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: BBFWQZBCUSCIGS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1R,2S)-2-[3-(1H-1,2,4-triazol-1-yl)propanamido]cyclobutyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(1R,2S)-2-[3-(1,2,4-triazol-1-yl)propanamido]cyclobutyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-[((1R*,2S*)-2-{[3-(1H-1,2,4-triazol-1-yl)propanoyl]amino}cyclobutyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.094879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9525898
• LogD (pH = 7.4): -2.956737
• Log P: -0.7629565
• 摩尔折射率: 107.3387 cm^3
• 极化性: 37.12865 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.85
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8