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

• ChemBase编号: 383013
• 分子式: C15H21ClN2O4
• 平均质量: 328.79124
• 单一同位素质量: 328.11898484
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1C[C@@H]([C@H](C1)O)N(C)C)Cl
• InChI: InChI=1S/C15H21ClN2O4/c1-17(2)12-7-18(8-13(12)19)6-10-5-11(16)3-4-14(10)22-9-15(20)21/h3-5,12-13,19H,6-9H2,1-2H3,(H,20,21)/t12-,13-/m0/s1
• InChIKey: WPDLUUJFSKZUES-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0081758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6237371
• LogD (pH = 7.4): -1.6256753
• Log P: -1.61813
• 摩尔折射率: 83.6361 cm^3
• 极化性: 32.949463 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: -3.96
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6