N-[(2R,3R)-1'-[(3-ethoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 353500
• 分子式: C29H34N2O3S
• 平均质量: 490.65686
• 单一同位素质量: 490.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cc(OCC)ccc1)CC2
• Canonical SMILES: CCOc1cccc(c1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)Cc1cccs1
• InChI: InChI=1S/C29H34N2O3S/c1-3-34-22-9-6-8-21(18-22)20-31-15-13-29(14-16-31)25-12-5-4-11-24(25)27(28(29)33-2)30-26(32)19-23-10-7-17-35-23/h4-12,17-18,27-28H,3,13-16,19-20H2,1-2H3,(H,30,32)/t27-,28+/m1/s1
• InChIKey: WZOPVSVUPOJPGE-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3-ethoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3-ethoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-1'-(3-ethoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.110311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8913581
• LogD (pH = 7.4): 3.6558354
• Log P: 4.6872163
• 摩尔折射率: 140.4995 cm^3
• 极化性: 54.742733 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -6.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5