N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 411914
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(ncc2)NC)C1)Cc1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccco1)NC(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C19H25N5O3/c1-3-21-19(26)16-10-14(11-24(16)12-15-5-4-8-27-15)23-18(25)13-6-7-22-17(9-13)20-2/h4-9,14,16H,3,10-12H2,1-2H3,(H,20,22)(H,21,26)(H,23,25)/t14-,16+/m1/s1
• InChIKey: MDVWNYMDNJYQPJ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(2-furylmethyl)pyrrolidin-3-yl]-2-(methylamino)isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.228547
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7657381
• LogD (pH = 7.4): 0.083854035
• Log P: 0.11217256
• 摩尔折射率: 103.2701 cm^3
• 极化性: 38.4758 Å^3
• 极化表面积: 99.5 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: 3
• Log P: 0.13
• LOG S: -3.33
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 7