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

• ChemBase编号: 359920
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(CC2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1ccc(cc1)NC(=O)C)cccc2
• InChI: InChI=1S/C31H35N3O3/c1-22(35)32-25-14-12-24(13-15-25)21-34-18-16-31(17-19-34)27-11-7-6-10-26(27)29(30(31)37-2)33-28(36)20-23-8-4-3-5-9-23/h3-15,29-30H,16-21H2,1-2H3,(H,32,35)(H,33,36)/t29-,30+/m1/s1
• InChIKey: PEDBIJBJMJHDSZ-IHLOFXLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(4-acetamidophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(4-acetamidophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-{(2R*,3R*)-1'-[4-(acetylamino)benzyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.2780905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9802201
• LogD (pH = 7.4): 2.7393606
• Log P: 3.8129086
• 摩尔折射率: 147.2608 cm^3
• 极化性: 56.623024 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -6.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6