1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(3,4-dimethylphenyl)ethan-1-one

• ChemBase编号: 423386
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H28N2O2/c1-15-7-8-17(13-16(15)2)14-20(26)25-11-9-23(10-12-25)19-6-4-3-5-18(19)21(24)22(23)27/h3-8,13,21-22,27H,9-12,14,24H2,1-2H3/t21-,22+/m1/s1
• InChIKey: KVQBWFXPNNAVHM-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(3,4-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(3,4-dimethylphenyl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(3,4-dimethylphenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2890353
• LogD (pH = 7.4): 0.94263154
• Log P: 2.6424892
• 摩尔折射率: 107.9438 cm^3
• 极化性: 41.92413 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.44
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2