N-[(3R,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-propylpyrrolidin-3-yl]-3-(morpholin-4-yl)propanamide

• ChemBase编号: 743342
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(nc(on1)C)N1C[C@@H]([C@H](C1)CCC)NC(=O)CCN1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCN1CCOCC1)c1noc(n1)C
• InChI: InChI=1S/C17H29N5O3/c1-3-4-14-11-22(17-18-13(2)25-20-17)12-15(14)19-16(23)5-6-21-7-9-24-10-8-21/h14-15H,3-12H2,1-2H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: PQFSSZARDXTCJG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-propylpyrrolidin-3-yl]-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-propylpyrrolidin-3-yl]-3-(morpholin-4-yl)propanamide
• 别名: N-[(3R*,4S*)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-propyl-3-pyrrolidinyl]-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.145351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8269229
• LogD (pH = 7.4): 0.622236
• Log P: 0.8097025
• 摩尔折射率: 96.2709 cm^3
• 极化性: 36.14677 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.62
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 7