2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 858039
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H31N3O3/c1-14-11-24(12-15(2)27-14)13-18(25)23-19-16-5-3-4-6-17(16)21(20(19)26)7-9-22-10-8-21/h3-6,14-15,19-20,22,26H,7-13H2,1-2H3,(H,23,25)/t14-,15+,19-,20+/m1/s1
• InChIKey: NMSGFJNVIZUXCF-ITKAJJHTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.106033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2148864
• LogD (pH = 7.4): -1.7789894
• Log P: 0.49635902
• 摩尔折射率: 104.3585 cm^3
• 极化性: 41.331905 Å^3
• 极化表面积: 73.83 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: 5
• 质子供体: 3
• Log P: 1.34
• LOG S: -3.07
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3