2-(5-chloro-4-{2,7-diazaspiro[4.5]decan-7-ylmethyl}-2-methoxyphenoxy)acetic acid

• ChemBase编号: 735000
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: c1(c(cc(c(c1)OC)OCC(=O)O)Cl)CN1CC2(CNCC2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC3(C2)CNCC3)c(cc1OCC(=O)O)Cl
• InChI: InChI=1S/C18H25ClN2O4/c1-24-15-7-13(14(19)8-16(15)25-10-17(22)23)9-21-6-2-3-18(12-21)4-5-20-11-18/h7-8,20H,2-6,9-12H2,1H3,(H,22,23)
• InChIKey: CULANKWHPSDBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-4-{2,7-diazaspiro[4.5]decan-7-ylmethyl}-2-methoxyphenoxy)acetic acid
• IUPAC传统名: 5-chloro-4-{2,7-diazaspiro[4.5]decan-7-ylmethyl}-2-methoxyphenoxyacetic acid
• 别名: [5-chloro-4-(2,7-diazaspiro[4.5]dec-7-ylmethyl)-2-methoxyphenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 2.7420201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5004195
• LogD (pH = 7.4): -0.659742
• Log P: -0.628733
• 摩尔折射率: 95.9034 cm^3
• 极化性: 37.79233 Å^3
• 极化表面积: 71.03 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: 1.98
• LOG S: -5.65
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6