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

• ChemBase编号: 313877
• 分子式: C30H34N2O2
• 平均质量: 454.60316
• 单一同位素质量: 454.26202834
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)Cc1ccccc1)O)CCN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C30H34N2O2/c1-21-12-13-24(18-22(21)2)20-32-16-14-30(15-17-32)26-11-7-6-10-25(26)28(29(30)34)31-27(33)19-23-8-4-3-5-9-23/h3-13,18,28-29,34H,14-17,19-20H2,1-2H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: BQFUJNMQAWITTP-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7198056
• LogD (pH = 7.4): 3.2740903
• Log P: 4.9589148
• 摩尔折射率: 137.729 cm^3
• 极化性: 53.3884 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.91
• LOG S: -5.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5