2-(2-chloro-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid

• ChemBase编号: 393675
• 分子式: C16H23ClN2O5
• 平均质量: 358.81722
• 单一同位素质量: 358.12954953
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1cc(c(c(c1)OC)OCC(=O)O)Cl
• Canonical SMILES: COc1cc(CN2C[C@@H]([C@H](C2)O)N(C)C)cc(c1OCC(=O)O)Cl
• InChI: InChI=1S/C16H23ClN2O5/c1-18(2)12-7-19(8-13(12)20)6-10-4-11(17)16(14(5-10)23-3)24-9-15(21)22/h4-5,12-13,20H,6-9H2,1-3H3,(H,21,22)/t12-,13-/m0/s1
• InChIKey: CMTMMVBEYSXTMM-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid
• IUPAC传统名: 2-chloro-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-6-methoxyphenoxyacetic acid
• 别名: (2-chloro-4-{[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 2.6901984
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7791662
• LogD (pH = 7.4): -1.7835795
• Log P: -1.775225
• 摩尔折射率: 90.0993 cm^3
• 极化性: 35.526875 Å^3
• 极化表面积: 82.47 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: 7
• 质子供体: 2
• Log P: 0.26
• LOG S: -4.11
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7