N-[(2R,3R)-2-hydroxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 358131
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)COc1ccccc1
• InChI: InChI=1S/C31H34N2O4/c1-36-24-15-13-23(14-16-24)8-7-19-33-20-17-31(18-21-33)27-12-6-5-11-26(27)29(30(31)35)32-28(34)22-37-25-9-3-2-4-10-25/h2-16,29-30,35H,17-22H2,1H3,(H,32,34)/b8-7+/t29-,30+/m1/s1
• InChIKey: KQLZRDMHZMWLNC-ZEJLOURBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-{(2R*,3R*)-2-hydroxy-1'-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.74182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.197354
• LogD (pH = 7.4): 2.9497924
• Log P: 4.0668797
• 摩尔折射率: 145.6686 cm^3
• 极化性: 56.542164 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.5
• LOG S: -5.24
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7