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

• ChemBase编号: 385870
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2nccnc2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1cnccn1)CC
• InChI: InChI=1S/C18H25N7O2/c1-3-24(4-2)18(27)16-7-13(10-25(16)11-14-8-20-12-22-14)23-17(26)15-9-19-5-6-21-15/h5-6,8-9,12-13,16H,3-4,7,10-11H2,1-2H3,(H,20,22)(H,23,26)/t13-,16-/m0/s1
• InChIKey: VSPFVPSTMCCLNM-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-[(3S,5S)-5-[(diethylamino)carbonyl]-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.830691
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0361915
• LogD (pH = 7.4): -1.3354917
• Log P: -1.303646
• 摩尔折射率: 99.9209 cm^3
• 极化性: 38.249226 Å^3
• 极化表面积: 107.11 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: 6
• 质子供体: 2
• Log P: -1.46
• LOG S: -1.97
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 7