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

• ChemBase编号: 352852
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H21N3O2/c1-24-19-14(9-12-6-4-8-15(12)22-19)18(23)21-16-10-11-5-2-3-7-13(11)17(16)20/h2-3,5,7,9,16-17H,4,6,8,10,20H2,1H3,(H,21,23)/t16-,17-/m0/s1
• InChIKey: NIYGJMZZEODGJG-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.514528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58202714
• LogD (pH = 7.4): 0.9011615
• Log P: 2.2351894
• 摩尔折射率: 92.3227 cm^3
• 极化性: 35.33768 Å^3
• 极化表面积: 77.24 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: 2.68
• LOG S: -3.85
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3