N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 398775
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nccnc2)C1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H21N5O2S/c1-2-19-17(24)15-8-12(10-22(15)11-13-4-3-7-25-13)21-16(23)14-9-18-5-6-20-14/h3-7,9,12,15H,2,8,10-11H2,1H3,(H,19,24)(H,21,23)/t12-,15+/m1/s1
• InChIKey: CXALFODDXKOFFT-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9806362
• LogD (pH = 7.4): 0.013479787
• Log P: 0.065749526
• 摩尔折射率: 94.7329 cm^3
• 极化性: 36.411247 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6