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

• ChemBase编号: 786508
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: c1(CN2CC(CC2)N(C)C)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(C1)N(C)C)Cl
• InChI: InChI=1S/C15H21ClN2O3/c1-17(2)13-5-6-18(9-13)8-11-7-12(16)3-4-14(11)21-10-15(19)20/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,19,20)
• InChIKey: AMIYDWJESPZWBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1778305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9461836
• LogD (pH = 7.4): -0.92824054
• Log P: -0.9267971
• 摩尔折射率: 82.539 cm^3
• 极化性: 32.29438 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.63
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6