(2S,4S)-N-ethyl-1-(oxan-4-yl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 675663
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cscc2)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccsc1
• InChI: InChI=1S/C17H25N3O3S/c1-2-18-17(22)15-9-13(19-16(21)12-5-8-24-11-12)10-20(15)14-3-6-23-7-4-14/h5,8,11,13-15H,2-4,6-7,9-10H2,1H3,(H,18,22)(H,19,21)/t13-,15-/m0/s1
• InChIKey: CNMDWGNTIXALSL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(tetrahydro-2H-pyran-4-yl)-4-[(3-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.803916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6833662
• LogD (pH = 7.4): -0.085646175
• Log P: 0.21951762
• 摩尔折射率: 93.4975 cm^3
• 极化性: 35.945923 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.11
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5