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

• ChemBase编号: 700416
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: c1(CN2CCC3(CC2)CCNCC3)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC2(CC1)CCNCC2)Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-15-1-2-16(24-13-17(22)23)14(11-15)12-21-9-5-18(6-10-21)3-7-20-8-4-18/h1-2,11,20H,3-10,12-13H2,(H,22,23)
• InChIKey: OLYJMNALFPMJKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2740939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.922294
• LogD (pH = 7.4): -1.1472596
• Log P: -0.407897
• 摩尔折射率: 94.3492 cm^3
• 极化性: 37.081055 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.19
• LOG S: -5.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5