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

• ChemBase编号: 679036
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncc[nH]2)C1)CC(=O)NC1CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(=O)NC1CC1)NC(=O)c1[nH]ccn1)CC
• InChI: InChI=1S/C18H28N6O3/c1-3-23(4-2)18(27)14-9-13(22-17(26)16-19-7-8-20-16)10-24(14)11-15(25)21-12-5-6-12/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,19,20)(H,21,25)(H,22,26)/t13-,14+/m1/s1
• InChIKey: KMGITMKAAWSFME-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(cyclopropylcarbamoyl)methyl]-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(cyclopropylcarbamoyl)methyl]-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• 别名: (4R)-1-[2-(cyclopropylamino)-2-oxoethyl]-N,N-diethyl-4-[(1H-imidazol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.860659
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6859994
• LogD (pH = 7.4): -1.3307881
• Log P: -1.3222703
• 摩尔折射率: 100.0082 cm^3
• 极化性: 38.327225 Å^3
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -3.04
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 8