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

• ChemBase编号: 354545
• 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/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)COc1ccccc1
• InChI: InChI=1S/C31H34N2O4/c1-36-27-16-8-5-10-23(27)11-9-19-33-20-17-31(18-21-33)26-15-7-6-14-25(26)29(30(31)35)32-28(34)22-37-24-12-3-2-4-13-24/h2-16,29-30,35H,17-22H2,1H3,(H,32,34)/b11-9+/t29-,30+/m1/s1
• InChIKey: QGPPYLIRTJCZKX-UFQXSRMISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[(2E)-3-(2-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-(2-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-(2-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: 12.711584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3589666
• LogD (pH = 7.4): 3.131278
• Log P: 4.0668797
• 摩尔折射率: 145.6686 cm^3
• 极化性: 56.54448 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: -5.38
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7