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

• ChemBase编号: 847479
• 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)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1nc[nH]c1)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C19H28N6O2/c1-4-24(5-2)19(27)17-8-14(10-25(17)11-15-9-20-12-22-15)23-18(26)16-6-7-21-13(16)3/h6-7,9,12,14,17,21H,4-5,8,10-11H2,1-3H3,(H,20,22)(H,23,26)/t14-,17+/m1/s1
• InChIKey: WFNJTKCJFHXOMT-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.877384
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.77284324
• LogD (pH = 7.4): -0.010637307
• Log P: 0.025294008
• 摩尔折射率: 104.5152 cm^3
• 极化性: 39.48573 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: -1.01
• LOG S: -2.36
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7