5-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 853741
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H24N2O5/c1-23-16-3-2-12(8-13(16)17(21)22)9-18-10-14(15(20)11-18)19-4-6-24-7-5-19/h2-3,8,14-15,20H,4-7,9-11H2,1H3,(H,21,22)/t14-,15-/m0/s1
• InChIKey: GQCVZNVFSNJLPE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[(3S*,4S*)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.9646769
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2591524
• LogD (pH = 7.4): -2.3053632
• Log P: -2.2558246
• 摩尔折射率: 89.0774 cm^3
• 极化性: 34.691055 Å^3
• 极化表面积: 82.47 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: 7
• 质子供体: 2
• Log P: -0.87
• LOG S: -0.91
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5