2-(2H-1,3-benzodioxol-5-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 778501
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccc3c(c2)OCO3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H26N2O4/c1-27-22-21(16-4-2-3-5-17(16)23(22)8-10-24-11-9-23)25-20(26)13-15-6-7-18-19(12-15)29-14-28-18/h2-7,12,21-22,24H,8-11,13-14H2,1H3,(H,25,26)/t21-,22+/m1/s1
• InChIKey: HZIVVZPKKPEYRQ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.963545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1282445
• LogD (pH = 7.4): -0.42815596
• Log P: 2.0909107
• 摩尔折射率: 108.2574 cm^3
• 极化性: 42.762806 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.56
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 4