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

• ChemBase编号: 338136
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(Cc1cc(OCC(=O)O)ccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)Cc1cccc(c1)OCC(=O)O)O
• InChI: InChI=1S/C19H27NO5/c1-18(24-2)11-16(21)19(18)6-8-20(9-7-19)12-14-4-3-5-15(10-14)25-13-17(22)23/h3-5,10,16,21H,6-9,11-13H2,1-2H3,(H,22,23)/t16-,18+/m1/s1
• InChIKey: LQCBKZLNDWSXGK-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3926034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6899675
• LogD (pH = 7.4): -1.7091168
• Log P: -1.6886773
• 摩尔折射率: 93.4898 cm^3
• 极化性: 36.85684 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -4.66
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6