2-(4-chloro-2-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)acetic acid

• ChemBase编号: 820964
• 分子式: C18H24ClNO4
• 平均质量: 353.84046
• 单一同位素质量: 353.13938593
• SMILES: c1(CN2CCC3(CC2)CCOCC3)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC2(CC1)CCOCC2)Cl
• InChI: InChI=1S/C18H24ClNO4/c19-15-1-2-16(24-13-17(21)22)14(11-15)12-20-7-3-18(4-8-20)5-9-23-10-6-18/h1-2,11H,3-10,12-13H2,(H,21,22)
• InChIKey: JWVHBNKVORMLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxyacetic acid
• 别名: [4-chloro-2-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3642678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2759038
• LogD (pH = 7.4): -0.34198323
• Log P: -0.2762181
• 摩尔折射率: 92.6683 cm^3
• 极化性: 36.270138 Å^3
• 极化表面积: 59.0 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: 2.15
• LOG S: -5.69
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5