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

• ChemBase编号: 667695
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CCC2(CC1)CCNCC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H26N2O3/c21-17(22)14-23-16-4-2-1-3-15(16)13-20-11-7-18(8-12-20)5-9-19-10-6-18/h1-4,19H,5-14H2,(H,21,22)
• InChIKey: VHSNIMCDCXXMMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5159142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.093402
• LogD (pH = 7.4): -2.454986
• Log P: -1.1139917
• 摩尔折射率: 89.5444 cm^3
• 极化性: 35.204826 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: 1.5
• LOG S: -4.87
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5