N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 424099
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nc(c[nH]2)C)C1)CC1CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CC1)NC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C16H25N5O2/c1-3-17-15(22)13-6-12(9-21(13)8-11-4-5-11)20-16(23)14-18-7-10(2)19-14/h7,11-13H,3-6,8-9H2,1-2H3,(H,17,22)(H,18,19)(H,20,23)/t12-,13-/m0/s1
• InChIKey: GCONGKBSXQAJAB-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.277212
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1496549
• LogD (pH = 7.4): -0.6045483
• Log P: -0.35108814
• 摩尔折射率: 86.8817 cm^3
• 极化性: 33.321545 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 0.06
• LOG S: -2.89
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6