(2R,3R)-1'-[(4-hydroxyphenyl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 777909
• 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)N1CCCC1)O)CCN(CC2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N1CCCC1
• InChI: InChI=1S/C24H30N2O2/c27-19-9-7-18(8-10-19)17-25-15-11-24(12-16-25)21-6-2-1-5-20(21)22(23(24)28)26-13-3-4-14-26/h1-2,5-10,22-23,27-28H,3-4,11-17H2/t22-,23+/m1/s1
• InChIKey: SJAJQQOHLKKKDM-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(4-hydroxyphenyl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(4-hydroxyphenyl)methyl]-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(4-hydroxybenzyl)-3-(1-pyrrolidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 9.293538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9657836
• LogD (pH = 7.4): 0.010144678
• Log P: 2.431822
• 摩尔折射率: 113.0721 cm^3
• 极化性: 44.043034 Å^3
• 极化表面积: 46.94 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: 2.97
• LOG S: -2.91
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3