1-tert-butyl-N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 386365
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(cn(cc1)C(C)(C)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccn(c1)C(C)(C)C)CC
• InChI: InChI=1S/C19H32N4O2/c1-7-22(8-2)18(25)16-11-15(13-21(16)6)20-17(24)14-9-10-23(12-14)19(3,4)5/h9-10,12,15-16H,7-8,11,13H2,1-6H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: OYQRXDMOCTVMHN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide
• 别名: (4S)-4-{[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9549885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.089136444
• LogD (pH = 7.4): 1.2716441
• Log P: 1.4158934
• 摩尔折射率: 101.0226 cm^3
• 极化性: 38.58082 Å^3
• 极化表面积: 57.58 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.6
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6