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

• ChemBase编号: 496965
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N[C@@H]2C(=O)NCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H31N3O3/c1-15-13-25(14-16(2)28-15)22(11-17-7-3-4-8-18(17)12-22)21(27)24-19-9-5-6-10-23-20(19)26/h3-4,7-8,15-16,19H,5-6,9-14H2,1-2H3,(H,23,26)(H,24,27)/t15-,16+,19-/m0/s1
• InChIKey: UHUSWZPPRQPGNI-FCEWJHQRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1944937
• LogD (pH = 7.4): 1.9691373
• Log P: 1.9975121
• 摩尔折射率: 107.7817 cm^3
• 极化性: 42.241783 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -1.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3