2-[2-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)-4-(pyrimidin-2-yl)phenoxy]acetic acid

• ChemBase编号: 638542
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(CN([C@H]2[C@@H](O)CCCC2)C)cc(c2ncccn2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN([C@@H]1CCCC[C@@H]1O)C)c1ncccn1
• InChI: InChI=1S/C20H25N3O4/c1-23(16-5-2-3-6-17(16)24)12-15-11-14(20-21-9-4-10-22-20)7-8-18(15)27-13-19(25)26/h4,7-11,16-17,24H,2-3,5-6,12-13H2,1H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: CBQLEOFMVRDMHB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)-4-(pyrimidin-2-yl)phenoxy]acetic acid
• IUPAC传统名: 2-({[(1R,2S)-2-hydroxycyclohexyl](methyl)amino}methyl)-4-(pyrimidin-2-yl)phenoxyacetic acid
• 别名: (2-{[[(1R*,2S*)-2-hydroxycyclohexyl](methyl)amino]methyl}-4-pyrimidin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1176016
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6274832
• LogD (pH = 7.4): -0.6425435
• Log P: -0.62695056
• 摩尔折射率: 111.5996 cm^3
• 极化性: 39.832535 Å^3
• 极化表面积: 95.78 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: 1.99
• LOG S: -5.68
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 7