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

• ChemBase编号: 614157
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c[nH]cc2)C1)C(=O)C1CCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCC1)NC(=O)c1cc[nH]c1)CC
• InChI: InChI=1S/C19H28N4O3/c1-3-22(4-2)19(26)16-10-15(21-17(24)14-8-9-20-11-14)12-23(16)18(25)13-6-5-7-13/h8-9,11,13,15-16,20H,3-7,10,12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: ZXNOEUNAMCXTOB-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58951664
• LogD (pH = 7.4): 0.5895167
• Log P: 0.58951694
• 摩尔折射率: 98.5917 cm^3
• 极化性: 37.651558 Å^3
• 极化表面积: 85.51 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: 2
• Log P: -0.1
• LOG S: -3.05
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6