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

• ChemBase编号: 400961
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nccnc2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)c1cnccn1
• InChI: InChI=1S/C16H21N7O2/c1-2-19-16(25)14-5-11(8-23(14)9-12-6-18-10-21-12)22-15(24)13-7-17-3-4-20-13/h3-4,6-7,10-11,14H,2,5,8-9H2,1H3,(H,18,21)(H,19,25)(H,22,24)/t11-,14-/m0/s1
• InChIKey: SYEFIMDFYFSDIY-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.824621
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5805464
• LogD (pH = 7.4): -1.9139616
• Log P: -1.88413
• 摩尔折射率: 90.2756 cm^3
• 极化性: 34.584373 Å^3
• 极化表面积: 115.9 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: 6
• 质子供体: 3
• Log P: -2.29
• LOG S: -1.06
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6