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

• ChemBase编号: 415755
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-2-21-19(26)17-10-15(23-18(25)16-7-3-4-9-22-16)13-24(17)12-14-6-5-8-20-11-14/h3-9,11,15,17H,2,10,12-13H2,1H3,(H,21,26)(H,23,25)/t15-,17-/m0/s1
• InChIKey: XSURKUBASQNLFR-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51666796
• LogD (pH = 7.4): 0.1332286
• Log P: 0.15286815
• 摩尔折射率: 97.843 cm^3
• 极化性: 37.707245 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: -1.03
• LOG S: -0.91
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6