N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]quinoline-4-carboxamide

• ChemBase编号: 448607
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c3c(ncc2)cccc3)C1)CCOC
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H26N4O3/c1-3-21-20(26)18-12-14(13-24(18)10-11-27-2)23-19(25)16-8-9-22-17-7-5-4-6-15(16)17/h4-9,14,18H,3,10-13H2,1-2H3,(H,21,26)(H,23,25)/t14-,18-/m0/s1
• InChIKey: JFLUFPDTWNGCFO-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6612172
• LogD (pH = 7.4): 0.5050899
• Log P: 0.5885687
• 摩尔折射率: 102.881 cm^3
• 极化性: 40.891594 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7