N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 648200
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c1-24-19-14(9-12-6-4-8-15(12)20-19)18(23)21-17-13-7-3-2-5-11(13)10-16(17)22/h2-3,5,7,9,16-17,22H,4,6,8,10H2,1H3,(H,21,23)/t16-,17+/m0/s1
• InChIKey: DBDXFECSCJBEOW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.415986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3415296
• LogD (pH = 7.4): 2.3420641
• Log P: 2.3420713
• 摩尔折射率: 90.6652 cm^3
• 极化性: 34.438343 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.84
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3