1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-phenoxyethan-1-one

• ChemBase编号: 862898
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(C)C)COc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-24(2)21-18-10-6-7-11-19(18)23(22(21)27)12-14-25(15-13-23)20(26)16-28-17-8-4-3-5-9-17/h3-11,21-22,27H,12-16H2,1-2H3/t21-,22+/m1/s1
• InChIKey: NAIFCUVVINGCKY-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-phenoxyethanone
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-(phenoxyacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.913734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9806277
• LogD (pH = 7.4): 0.69069284
• Log P: 2.1138384
• 摩尔折射率: 109.1709 cm^3
• 极化性: 42.74764 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4