N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 350391
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c([nH]cc2)C)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-23(5-2)20(26)18-12-15(13-24(18)16-7-10-27-11-8-16)22-19(25)17-6-9-21-14(17)3/h6,9,15-16,18,21H,4-5,7-8,10-13H2,1-3H3,(H,22,25)/t15-,18-/m0/s1
• InChIKey: GLAWNVURTIGPKU-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• 别名: (4S)-N,N-diethyl-4-{[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.040135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0176232
• LogD (pH = 7.4): -0.27798417
• Log P: 0.29900512
• 摩尔折射率: 105.9455 cm^3
• 极化性: 40.406586 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6