2-(2-chloro-4-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetamide

• ChemBase编号: 514433
• 分子式: C15H21ClN2O5
• 平均质量: 344.79064
• 单一同位素质量: 344.11389946
• SMILES: c1(c(cc(cc1OC)CN1CC(CC1)(O)CO)Cl)OCC(=O)N
• Canonical SMILES: COc1cc(CN2CCC(C2)(O)CO)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C15H21ClN2O5/c1-22-12-5-10(4-11(16)14(12)23-7-13(17)20)6-18-3-2-15(21,8-18)9-19/h4-5,19,21H,2-3,6-9H2,1H3,(H2,17,20)
• InChIKey: PZQLLFRDKVHRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetamide
• 别名: 2-(2-chloro-4-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.475806
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2569218
• LogD (pH = 7.4): -0.81644046
• Log P: -0.633848
• 摩尔折射率: 85.2795 cm^3
• 极化性: 33.501514 Å^3
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.42
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 7