(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 569162
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2sccc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cccs1)CC
• InChI: InChI=1S/C19H29N3O3S/c1-3-21(4-2)19(24)16-12-14(20-18(23)17-6-5-11-26-17)13-22(16)15-7-9-25-10-8-15/h5-6,11,14-16H,3-4,7-10,12-13H2,1-2H3,(H,20,23)/t14-,16-/m0/s1
• InChIKey: LSRAWAZQCLKRDU-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-(tetrahydro-2H-pyran-4-yl)-4-[(2-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.249921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94657916
• LogD (pH = 7.4): 0.6396013
• Log P: 0.93244106
• 摩尔折射率: 102.9269 cm^3
• 极化性: 39.617916 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6