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

• ChemBase编号: 352826
• 分子式: C32H36N2O3
• 平均质量: 496.63984
• 单一同位素质量: 496.27259302
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C/C=C/c1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C32H36N2O3/c1-36-26-16-14-24(15-17-26)11-8-20-34-21-18-32(19-22-34)28-13-7-6-12-27(28)30(31(32)37-2)33-29(35)23-25-9-4-3-5-10-25/h3-17,30-31H,18-23H2,1-2H3,(H,33,35)/b11-8+/t30-,31+/m1/s1
• InChIKey: FXTXWZAVRGDWTM-BUWLEHTGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.429798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9731859
• LogD (pH = 7.4): 3.6655357
• Log P: 5.027443
• 摩尔折射率: 149.1796 cm^3
• 极化性: 57.802235 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6