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

• ChemBase编号: 759211
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N
• InChI: InChI=1S/C20H24N2O2/c21-18-16-6-1-2-7-17(16)20(19(18)24)8-10-22(11-9-20)13-14-4-3-5-15(23)12-14/h1-7,12,18-19,23-24H,8-11,13,21H2/t18-,19+/m1/s1
• InChIKey: RXBZGLXCBQXRBC-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.636018
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7677019
• LogD (pH = 7.4): -0.7728962
• Log P: 1.380665
• 摩尔折射率: 95.4618 cm^3
• 极化性: 37.398586 Å^3
• 极化表面积: 69.72 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: 1.02
• LOG S: -0.85
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2