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

• ChemBase编号: 611667
• 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)(Cc2c(C1)cccc2)C(=O)NCCc1ncsc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)NCCc1cscn1
• InChI: InChI=1S/C21H27N3O2S/c1-15-11-24(12-16(2)26-15)21(9-17-5-3-4-6-18(17)10-21)20(25)22-8-7-19-13-27-14-23-19/h3-6,13-16H,7-12H2,1-2H3,(H,22,25)/t15-,16+
• InChIKey: VTAUZHCGPMRTNH-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4991064
• LogD (pH = 7.4): 2.659886
• Log P: 2.7422235
• 摩尔折射率: 107.0891 cm^3
• 极化性: 41.762234 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5