2-[4-chloro-2-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 823632
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: c1(CN2CC3(CN(CC3)C)CCC2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C18H25ClN2O3/c1-20-8-6-18(12-20)5-2-7-21(13-18)10-14-9-15(19)3-4-16(14)24-11-17(22)23/h3-4,9H,2,5-8,10-13H2,1H3,(H,22,23)
• InChIKey: INGRUHBAXPMTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-chloro-2-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxyacetic acid
• 别名: {4-chloro-2-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1295338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3091439
• LogD (pH = 7.4): -0.38866794
• Log P: -0.36329076
• 摩尔折射率: 94.7349 cm^3
• 极化性: 37.081055 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5