2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 496458
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C(=O)(N1CCCC1)C1CCN(C(c2cc3c(OCCO3)cc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N2O5/c23-19(22-7-1-2-8-22)14-5-9-21(10-6-14)18(20(24)25)15-3-4-16-17(13-15)27-12-11-26-16/h3-4,13-14,18H,1-2,5-12H2,(H,24,25)
• InChIKey: VVFLBRXRWSLCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0574645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.491993
• LogD (pH = 7.4): -1.5091134
• Log P: -1.4918678
• 摩尔折射率: 98.9265 cm^3
• 极化性: 38.56402 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.46
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4