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

• ChemBase编号: 582582
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(CC2)Cc1ccc(CC(=O)O)cc1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(cc1)CC(=O)O)O
• InChI: InChI=1S/C19H27NO5/c21-9-10-25-17-12-16(22)19(17)5-7-20(8-6-19)13-15-3-1-14(2-4-15)11-18(23)24/h1-4,16-17,21-22H,5-13H2,(H,23,24)/t16-,17+/m1/s1
• InChIKey: WHRSDISRCFZMAC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0271263
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.349772
• LogD (pH = 7.4): -2.3514082
• Log P: -2.3420436
• 摩尔折射率: 93.9037 cm^3
• 极化性: 36.799164 Å^3
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.73
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 7