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

• ChemBase编号: 682880
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(CCC(=O)NC(C)C)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CCC(=O)NC(C)C
• InChI: InChI=1S/C20H30N2O3/c1-14(2)21-17(23)8-11-22-12-9-20(10-13-22)16-7-5-4-6-15(16)18(25-3)19(20)24/h4-7,14,18-19,24H,8-13H2,1-3H3,(H,21,23)/t18-,19+/m1/s1
• InChIKey: JMHAEXFIZPDHDK-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.511555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9303278
• LogD (pH = 7.4): -0.2876723
• Log P: 1.2095331
• 摩尔折射率: 98.6323 cm^3
• 极化性: 38.61134 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: 0.88
• LOG S: -2.48
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5