1-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(1,3-thiazol-2-yl)piperazine

• ChemBase编号: 631693
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(N2CCN(C(=O)[C@@H]3C[C@H](C(=O)N4CCCC4)CNC3)CC2)nccs1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N5O2S/c24-16(21-4-1-2-5-21)14-11-15(13-19-12-14)17(25)22-6-8-23(9-7-22)18-20-3-10-26-18/h3,10,14-15,19H,1-2,4-9,11-13H2/t14-,15+/m0/s1
• InChIKey: UAPXCYZAAPTADQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(1,3-thiazol-2-yl)piperazine
• IUPAC传统名: 1-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]-4-(1,3-thiazol-2-yl)piperazine
• 别名: 1-{[(3R*,5S*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}-4-(1,3-thiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8539598
• LogD (pH = 7.4): -1.3759359
• Log P: 0.18269068
• 摩尔折射率: 101.0097 cm^3
• 极化性: 38.672142 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.95
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3