6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 454894
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(C#N)cc2)C1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H21N5O3/c1-2-21-19(26)17-7-16(11-24(17)10-13-5-6-27-12-13)23-18(25)14-3-4-15(8-20)22-9-14/h3-6,9,12,16-17H,2,7,10-11H2,1H3,(H,21,26)(H,23,25)/t16-,17-/m0/s1
• InChIKey: PPWPIKXGIUJLRR-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.32
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.3003209
• LogD (pH = 7.4): 0.34736308
• Log P: 0.3668823
• 摩尔折射率: 98.2349 cm^3
• 极化性: 37.342888 Å^3
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.597417
• 质子受体: 5