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

• ChemBase编号: 407322
• 分子式: C29H32N2O3S
• 平均质量: 488.64098
• 单一同位素质量: 488.21336389
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(CC2)C/C=C/c1c(OC)cccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)C/C=C/c1ccccc1OC)cccc2
• InChI: InChI=1S/C29H32N2O3S/c1-33-24-13-6-3-9-21(24)10-7-17-31-18-15-29(16-19-31)23-12-5-4-11-22(23)26(27(29)34-2)30-28(32)25-14-8-20-35-25/h3-14,20,26-27H,15-19H2,1-2H3,(H,30,32)/b10-7+/t26-,27+/m1/s1
• InChIKey: KTGWLRSZKJIMSY-LVCSZDGVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0383778
• LogD (pH = 7.4): 3.7787104
• Log P: 4.960159
• 摩尔折射率: 142.0181 cm^3
• 极化性: 54.380047 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.7
• LOG S: -6.42
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5