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

• ChemBase编号: 821413
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N(Cc2nc(sc2)C)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C22H29N3O2S/c1-15-11-25(12-16(2)27-15)22(9-18-7-5-6-8-19(18)10-22)21(26)24(4)13-20-14-28-17(3)23-20/h5-8,14-16H,9-13H2,1-4H3/t15-,16+
• InChIKey: FDZAWLUSIHUOLJ-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-[(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-methyl-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-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.672196
• LogD (pH = 7.4): 2.780654
• Log P: 2.8519514
• 摩尔折射率: 111.7271 cm^3
• 极化性: 43.519962 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: 3.03
• LOG S: -3.76
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4