2-[4-chloro-2-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 411535
• 分子式: C17H21ClN2O5
• 平均质量: 368.81204
• 单一同位素质量: 368.11389946
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(OCC(=O)O)ccc(c1)Cl)CC2)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC2(CC1)OC(=O)N(C2)C)Cl
• InChI: InChI=1S/C17H21ClN2O5/c1-19-11-17(25-16(19)23)4-6-20(7-5-17)9-12-8-13(18)2-3-14(12)24-10-15(21)22/h2-3,8H,4-7,9-11H2,1H3,(H,21,22)
• InChIKey: KQNFSMHQZDWHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-chloro-2-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxyacetic acid
• 别名: {4-chloro-2-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3644378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2507043
• LogD (pH = 7.4): -1.5001261
• Log P: -1.2528857
• 摩尔折射率: 91.2198 cm^3
• 极化性: 35.71935 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.03
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5