2-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase编号: 777516
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C16H24N2O5/c1-17(2)13-8-18(9-14(13)19)7-12-11(16(20)21)5-10(22-3)6-15(12)23-4/h5-6,13-14,19H,7-9H2,1-4H3,(H,20,21)/t13-,14-/m0/s1
• InChIKey: QEIYNROBUMOPTM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• 别名: 2-{[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.7378807
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2274709
• LogD (pH = 7.4): -2.2070084
• Log P: -2.2017868
• 摩尔折射率: 86.4661 cm^3
• 极化性: 33.557987 Å^3
• 极化表面积: 82.47 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: 7
• 质子供体: 2
• Log P: 0.34
• LOG S: -1.86
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6