2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidin-1-yl)acetic acid

• ChemBase编号: 781065
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: c1(C(N2CCCC2)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCCC1
• InChI: InChI=1S/C14H17NO4/c16-14(17)13(15-5-1-2-6-15)10-3-4-11-12(9-10)19-8-7-18-11/h3-4,9,13H,1-2,5-8H2,(H,16,17)
• InChIKey: KTDBVQUBYCVNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidin-1-yl)acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl(pyrrolidin-1-yl)acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl(pyrrolidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0542467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2065468
• LogD (pH = 7.4): -1.2135097
• Log P: -1.2065132
• 摩尔折射率: 68.929 cm^3
• 极化性: 27.018328 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.65
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3