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

• ChemBase编号: 599881
• 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)N(Cc2nccs2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C21H27N3O2S/c1-15-12-24(13-16(2)26-15)21(10-17-6-4-5-7-18(17)11-21)20(25)23(3)14-19-22-8-9-27-19/h4-9,15-16H,10-14H2,1-3H3/t15-,16+
• InChIKey: MNDMUHNZCUOTAR-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8708038
• LogD (pH = 7.4): 2.6885176
• Log P: 2.7205813
• 摩尔折射率: 107.1356 cm^3
• 极化性: 41.763844 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.53
• LOG S: -3.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4