N-[(3R,5S)-5-(diethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 784929
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1sccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1[nH]ccc1)CC
• InChI: InChI=1S/C19H26N4O2S/c1-3-22(4-2)19(25)17-11-14(21-18(24)16-8-5-9-20-16)12-23(17)13-15-7-6-10-26-15/h5-10,14,17,20H,3-4,11-13H2,1-2H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: RTBLVGFOMMOWNR-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-[(1H-pyrrol-2-ylcarbonyl)amino]-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.791445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17049117
• LogD (pH = 7.4): 1.5453451
• Log P: 1.6956133
• 摩尔折射率: 103.7003 cm^3
• 极化性: 39.55698 Å^3
• 极化表面积: 68.44 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: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.2
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7