N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 479437
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2c([nH]cc2)C)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C19H28N6O2/c1-4-24(5-2)19(27)16-10-14(11-25(16)12-17-21-8-9-22-17)23-18(26)15-6-7-20-13(15)3/h6-9,14,16,20H,4-5,10-12H2,1-3H3,(H,21,22)(H,23,26)/t14-,16-/m0/s1
• InChIKey: DNSFWGVWVBDBME-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.601764
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6694399
• LogD (pH = 7.4): -0.010947388
• Log P: 0.01698857
• 摩尔折射率: 104.3644 cm^3
• 极化性: 39.486507 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.19
• LOG S: -3.06
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7