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

• ChemBase编号: 629308
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2)C1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H22N4O2S/c1-2-19-18(24)16-9-14(11-22(16)10-13-6-8-25-12-13)21-17(23)15-5-3-4-7-20-15/h3-8,12,14,16H,2,9-11H2,1H3,(H,19,24)(H,21,23)/t14-,16-/m0/s1
• InChIKey: ZEIMMKSXYYXLNJ-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.502339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22925965
• LogD (pH = 7.4): 1.1124617
• Log P: 1.1509825
• 摩尔折射率: 97.1057 cm^3
• 极化性: 37.272575 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6