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

• ChemBase编号: 847323
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2[nH]ccc2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1[nH]ccc1)CC
• InChI: InChI=1S/C19H30N4O3/c1-3-22(4-2)19(25)17-12-14(21-18(24)16-6-5-9-20-16)13-23(17)15-7-10-26-11-8-15/h5-6,9,14-15,17,20H,3-4,7-8,10-13H2,1-2H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: IVFCIZUEJAOMHS-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2397714
• LogD (pH = 7.4): -0.51326793
• Log P: 0.01944492
• 摩尔折射率: 100.6733 cm^3
• 极化性: 38.64615 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: 2.08
• LOG S: -3.62
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6