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

• ChemBase编号: 630995
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(nc(no1)C)[C@H]1N(C(=O)C2CCN(C(=O)C3CCC3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H26N4O3/c1-12-19-16(25-20-12)15-6-3-9-22(15)18(24)14-7-10-21(11-8-14)17(23)13-4-2-5-13/h13-15H,2-11H2,1H3/t15-/m0/s1
• InChIKey: WZGKCHVDIUGOHU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-4-{[(2S)-2-(3-methyl-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): 1.139563
• LogD (pH = 7.4): 1.1395639
• Log P: 1.1395639
• 摩尔折射率: 92.7234 cm^3
• 极化性: 35.124218 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.22
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3