N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 458153
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2[nH]c(=O)[nH]c2)C1)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1c[nH]c(=O)[nH]1)CC
• InChI: InChI=1S/C18H29N5O4/c1-3-22(4-2)17(25)15-9-12(11-23(15)13-5-7-27-8-6-13)20-16(24)14-10-19-18(26)21-14/h10,12-13,15H,3-9,11H2,1-2H3,(H,20,24)(H2,19,21,26)/t12-,15-/m0/s1
• InChIKey: AKCUJHWGIINXEU-WFASDCNBSA-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-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: (4S)-N,N-diethyl-4-{[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.153294
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6964862
• LogD (pH = 7.4): -1.9583017
• Log P: -1.5996802
• 摩尔折射率: 100.3727 cm^3
• 极化性: 38.516685 Å^3
• 极化表面积: 103.01 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: 3
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6