2-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 509002
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H23N3O4/c1-11-6-14(26-22-11)7-13-9-25-10-17(13)20-18(23)15-8-12-4-3-5-16(12)21-19(15)24-2/h6,8,13,17H,3-5,7,9-10H2,1-2H3,(H,20,23)/t13-,17+/m1/s1
• InChIKey: PGFNVGPHTPXWPR-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.50828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3666602
• LogD (pH = 7.4): 1.367202
• Log P: 1.3672093
• 摩尔折射率: 95.8978 cm^3
• 极化性: 36.00527 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5