N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 817379
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H22N2O4/c1-3-22-14-9-21-8-13(14)17-15(19)11-7-10-5-4-6-12(10)18-16(11)20-2/h7,13-14H,3-6,8-9H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
• InChIKey: JVZZUPRHFQMICK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3586007
• LogD (pH = 7.4): 1.3591365
• Log P: 1.3591436
• 摩尔折射率: 81.3173 cm^3
• 极化性: 31.187462 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.78
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5