2-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl](methyl)amino}-N,N-dimethylacetamide

• ChemBase编号: 471467
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC(=O)N(C)C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-20(2)15(22)12-21(3)16-13-6-4-5-7-14(13)18(17(16)23)8-10-19-11-9-18/h4-7,16-17,19,23H,8-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: MLNSMNOEODZJES-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl](methyl)amino}-N,N-dimethylacetamide
• IUPAC传统名: 2-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl(methyl)amino]-N,N-dimethylacetamide
• 别名: N~2~-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-N~1~,N~1~,N~2~-trimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.904391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9450536
• LogD (pH = 7.4): -2.4394443
• Log P: 0.10538548
• 摩尔折射率: 91.3431 cm^3
• 极化性: 35.764328 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.02
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3