2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-N-(2-methylbutan-2-yl)acetamide

• ChemBase编号: 545286
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(CC(=O)NC(CC)(C)C)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CC(=O)NC(CC)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-5-20(2,3)22-17(24)14-23-12-10-21(11-13-23)16-9-7-6-8-15(16)18(26-4)19(21)25/h6-9,18-19,25H,5,10-14H2,1-4H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: HBJIIQDSHGOKEC-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.508494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13802621
• LogD (pH = 7.4): 1.4647789
• Log P: 1.7756194
• 摩尔折射率: 103.0951 cm^3
• 极化性: 40.45266 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5