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

• ChemBase编号: 380834
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H28N2O2/c1-16-5-4-6-17(13-16)27-18-14-25(15-18)21-19-7-2-3-8-20(19)23(22(21)26)9-11-24-12-10-23/h2-8,13,18,21-22,24,26H,9-12,14-15H2,1H3/t21-,22+/m1/s1
• InChIKey: AHAQMMRGOPUGLY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[3-(3-methylphenoxy)azetidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[3-(3-methylphenoxy)azetidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[3-(3-methylphenoxy)-1-azetidinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Log P: 3.0327058
• 摩尔折射率: 106.9375 cm^3
• 极化性: 42.19719 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.904392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9719943
• LogD (pH = 7.4): 0.5097464

Provided by Chembridge

• Log P: 3.27
• LOG S: -3.64
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2