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

• ChemBase编号: 667638
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C15H22N2O4/c1-16(2)13-8-17(9-14(13)18)7-11-3-5-12(6-4-11)21-10-15(19)20/h3-6,13-14,18H,7-10H2,1-2H3,(H,19,20)/t13-,14-/m0/s1
• InChIKey: BKUKFKYPJMLKOM-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0900807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2838516
• LogD (pH = 7.4): -2.2281094
• Log P: -2.2245355
• 摩尔折射率: 78.8313 cm^3
• 极化性: 31.047308 Å^3
• 极化表面积: 73.24 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: -0.34
• LOG S: -3.13
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6