2-methoxy-N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]pyridine-4-carboxamide

• ChemBase编号: 852183
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C(=O)(N1CCOCC1)[C@@H]1C[C@H](NC(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H23N3O4/c1-23-15-11-12(4-5-18-15)16(21)19-14-3-2-13(10-14)17(22)20-6-8-24-9-7-20/h4-5,11,13-14H,2-3,6-10H2,1H3,(H,19,21)/t13-,14+/m0/s1
• InChIKey: SEZIIRNSNXIWCU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]pyridine-4-carboxamide
• 别名: 2-methoxy-N-[(1R*,3S*)-3-(4-morpholinylcarbonyl)cyclopentyl]isonicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.99

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.9161825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26600337
• LogD (pH = 7.4): 0.266031
• Log P: 0.26603147
• 摩尔折射率: 87.9961 cm^3
• 极化性: 33.709526 Å^3
• 极化表面积: 80.76 Å^2