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

• ChemBase编号: 400161
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2[nH]ccc2)C1)C(=O)c1nocc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccon1)NC(=O)c1[nH]ccc1)CC
• InChI: InChI=1S/C18H23N5O4/c1-3-22(4-2)18(26)15-10-12(20-16(24)13-6-5-8-19-13)11-23(15)17(25)14-7-9-27-21-14/h5-9,12,15,19H,3-4,10-11H2,1-2H3,(H,20,24)/t12-,15+/m1/s1
• InChIKey: LNOZJZQONVLUSO-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.110276766
• LogD (pH = 7.4): -0.11027685
• Log P: -0.11027668
• 摩尔折射率: 98.2095 cm^3
• 极化性: 36.473267 Å^3
• 极化表面积: 111.54 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: 5
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.9
• 极化表面积: 111.54 Å^2
• 可自由旋转的化学键: 6