4-{[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl}-N-methylbenzamide

• ChemBase编号: 759274
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(CC2)Cc1ccc(C(=O)NC)cc1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(cc1)C(=O)NC)O
• InChI: InChI=1S/C19H28N2O4/c1-20-18(24)15-4-2-14(3-5-15)13-21-8-6-19(7-9-21)16(23)12-17(19)25-11-10-22/h2-5,16-17,22-23H,6-13H2,1H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: OIVSHYAPXVFMGW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-{[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl}-N-methylbenzamide
• 别名: 4-{[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.371943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.095805
• LogD (pH = 7.4): -1.3554354
• Log P: -0.17415759
• 摩尔折射率: 96.5712 cm^3
• 极化性: 37.269688 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.41
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6