6-cyano-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 321971
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(C#N)cc2)C1)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H25N5O2/c1-4-21-19(26)17-9-16(12-24(17)8-7-13(2)3)23-18(25)14-5-6-15(10-20)22-11-14/h5-7,11,16-17H,4,8-9,12H2,1-3H3,(H,21,26)(H,23,25)/t16-,17+/m1/s1
• InChIKey: APCDNIDTZCBZCB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Log P: 0.86340976
• 摩尔折射率: 100.2271 cm^3
• 极化性: 37.974777 Å^3
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.673575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2642143
• LogD (pH = 7.4): 0.800108

Provided by Chembridge

• Log P: 1.0
• LOG S: -2.91
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2