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

• ChemBase编号: 359094
• 分子式: C29H32N2O3S
• 平均质量: 488.64098
• 单一同位素质量: 488.21336389
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cc(C(=O)C)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cccc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C29H32N2O3S/c1-20(32)22-8-5-7-21(17-22)19-31-14-12-29(13-15-31)25-11-4-3-10-24(25)27(28(29)34-2)30-26(33)18-23-9-6-16-35-23/h3-11,16-17,27-28H,12-15,18-19H2,1-2H3,(H,30,33)/t27-,28+/m1/s1
• InChIKey: XGFJPHQCMRRVAY-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.461774
• LogD (pH = 7.4): 3.2348843
• Log P: 4.0457273
• 摩尔折射率: 139.6905 cm^3
• 极化性: 54.11689 Å^3
• 极化表面积: 58.64 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: 3.67
• LOG S: -5.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6