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

• ChemBase编号: 338891
• 分子式: C29H32N2O2
• 平均质量: 440.57658
• 单一同位素质量: 440.24637827
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)Cc1ccccc1)O)CCN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H32N2O2/c1-21-8-7-11-23(18-21)20-31-16-14-29(15-17-31)25-13-6-5-12-24(25)27(28(29)33)30-26(32)19-22-9-3-2-4-10-22/h2-13,18,27-28,33H,14-17,19-20H2,1H3,(H,30,32)/t27-,28+/m1/s1
• InChIKey: RECLXOVASNNHND-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.247668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2041069
• LogD (pH = 7.4): 2.755806
• Log P: 4.445493
• 摩尔折射率: 132.6878 cm^3
• 极化性: 51.622425 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: 4.46
• LOG S: -5.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5