N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 850660
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nc(c[nH]2)C)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1[nH]cc(n1)C)CC
• InChI: InChI=1S/C19H31N5O2/c1-4-23(5-2)19(26)16-10-14(12-24(16)15-8-6-7-9-15)22-18(25)17-20-11-13(3)21-17/h11,14-16H,4-10,12H2,1-3H3,(H,20,21)(H,22,25)/t14-,16+/m1/s1
• InChIKey: LHLGLASFUWOBQJ-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.277357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4612765
• LogD (pH = 7.4): 0.2674206
• Log P: 0.8035205
• 摩尔折射率: 100.9982 cm^3
• 极化性: 38.828377 Å^3
• 极化表面积: 81.33 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: 1.49
• LOG S: -3.11
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6