1-cyclopentanecarbonyl-4-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidine

• ChemBase编号: 455677
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)C2CCN(C(=O)C3CCCC3)CC2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H30N4O3/c1-2-17-21-18(27-22-17)16-8-5-11-24(16)20(26)15-9-12-23(13-10-15)19(25)14-6-3-4-7-14/h14-16H,2-13H2,1H3/t16-/m0/s1
• InChIKey: KBNSVRWSPLBFPZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-4-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-4-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-4-{[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2087717
• LogD (pH = 7.4): 2.208773
• Log P: 2.208773
• 摩尔折射率: 101.9513 cm^3
• 极化性: 38.78697 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.32
• LOG S: -3.06
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4