(2R,3R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 740995
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC(CC1)(c1ccccc1)O)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC(CC2)(O)c2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H30N2O2/c27-22-21(19-8-4-5-9-20(19)23(22)10-14-25-15-11-23)26-16-12-24(28,13-17-26)18-6-2-1-3-7-18/h1-9,21-22,25,27-28H,10-17H2/t21-,22+/m1/s1
• InChIKey: OSYMZKQUSCPIIY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(4-hydroxy-4-phenylpiperidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(4-hydroxy-4-phenyl-1-piperidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.648325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.5127444
• LogD (pH = 7.4): -2.063812
• Log P: 1.953294
• 摩尔折射率: 111.8694 cm^3
• 极化性: 44.056805 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.73
• LOG S: -2.43
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2