2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 570108
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)NCc2nc(sc2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C21H27N3O2S/c1-14-11-24(12-15(2)26-14)21(8-17-6-4-5-7-18(17)9-21)20(25)22-10-19-13-27-16(3)23-19/h4-7,13-15H,8-12H2,1-3H3,(H,22,25)/t14-,15+
• InChIKey: PUQABRRFBUEORE-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.420554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6258631
• LogD (pH = 7.4): 2.5813174
• Log P: 2.6282754
• 摩尔折射率: 106.8304 cm^3
• 极化性: 41.68019 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.58
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4