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

• ChemBase编号: 406834
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)COc2ccccc2)O)CC1
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cn(c2c1cccc2)C)COc1ccccc1
• InChI: InChI=1S/C31H33N3O3/c1-33-19-22(24-11-6-8-14-27(24)33)20-34-17-15-31(16-18-34)26-13-7-5-12-25(26)29(30(31)36)32-28(35)21-37-23-9-3-2-4-10-23/h2-14,19,29-30,36H,15-18,20-21H2,1H3,(H,32,35)/t29-,30+/m1/s1
• InChIKey: OVTCWMJHVMOYSG-IHLOFXLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[(1-methyl-1H-indol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[(1-methylindol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-{(2R*,3R*)-2-hydroxy-1'-[(1-methyl-1H-indol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.731929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.57912576
• LogD (pH = 7.4): 1.9379727
• Log P: 3.9370737
• 摩尔折射率: 144.87 cm^3
• 极化性: 57.495796 Å^3
• 极化表面积: 66.73 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: 5
• 质子供体: 2
• Log P: 4.45
• LOG S: -5.75
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6