N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 399926
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Cc1nc2ccc(cc2c(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2)C
• InChI: InChI=1S/C21H21N3O/c1-12-7-8-18-16(9-12)17(10-13(2)23-18)21(25)24-19-11-14-5-3-4-6-15(14)20(19)22/h3-10,19-20H,11,22H2,1-2H3,(H,24,25)/t19-,20-/m0/s1
• InChIKey: CBQJXIKDPBMHHD-PMACEKPBSA-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]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.279559
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11471066
• LogD (pH = 7.4): 1.6028279
• Log P: 2.9369204
• 摩尔折射率: 98.7995 cm^3
• 极化性: 39.269028 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.13
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2