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

• ChemBase编号: 545407
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1onc(c1)C)NC(=O)c1ccc[nH]1)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-23(5-2)19(26)17-10-14(21-18(25)16-7-6-8-20-16)11-24(17)12-15-9-13(3)22-27-15/h6-9,14,17,20H,4-5,10-12H2,1-3H3,(H,21,25)/t14-,17+/m1/s1
• InChIKey: SOUNNMRDCFGRHV-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-[(3-methylisoxazol-5-yl)methyl]-4-[(1H-pyrrol-2-ylcarbonyl)amino]-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): -0.55549395
• LogD (pH = 7.4): 0.17376499
• Log P: 0.19864863
• 摩尔折射率: 102.7214 cm^3
• 极化性: 38.674023 Å^3
• 极化表面积: 94.47 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: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 7