(2R,3R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1'-methyl-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 376167
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C12([C@H]([C@H](N3C[C@@H](O[C@@H](C3)C)C)c3c1cccc3)O)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H30N2O2/c1-14-12-22(13-15(2)24-14)18-16-6-4-5-7-17(16)20(19(18)23)8-10-21(3)11-9-20/h4-7,14-15,18-19,23H,8-13H2,1-3H3/t14-,15+,18-,19+/m1/s1
• InChIKey: OPLNASKRORCZAJ-OHQAAIJDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.105868
• LogD (pH = 7.4): 0.2574634
• Log P: 1.9846902
• 摩尔折射率: 96.8497 cm^3
• 极化性: 38.208866 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.31
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 1