N-[(2R,3R)-1'-[(2,5-dimethylphenyl)methyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 360653
• 分子式: C30H34N2O3
• 平均质量: 470.60256
• 单一同位素质量: 470.25694296
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cc(C)ccc1C)COc1ccccc1
• InChI: InChI=1S/C30H34N2O3/c1-21-12-13-22(2)23(18-21)19-32-16-14-30(15-17-32)26-11-7-6-10-25(26)28(29(30)34)31-27(33)20-35-24-8-4-3-5-9-24/h3-13,18,28-29,34H,14-17,19-20H2,1-2H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: FXNSYMDBZFJMHO-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2,5-dimethylphenyl)methyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2,5-dimethylphenyl)methyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-[(2R*,3R*)-1'-(2,5-dimethylbenzyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.655115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3059474
• LogD (pH = 7.4): 2.7143772
• Log P: 4.6414785
• 摩尔折射率: 138.9692 cm^3
• 极化性: 54.043106 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.95
• LOG S: -5.3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6