2-{1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 357316
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-19(2,21-9-11-24-12-10-21)14-20-8-7-15(13-20)16-5-3-4-6-17(16)18(22)23/h3-6,15H,7-14H2,1-2H3,(H,22,23)
• InChIKey: YZXQCYWTCNAWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5643437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5411598
• LogD (pH = 7.4): -0.48282218
• Log P: -0.4833869
• 摩尔折射率: 95.5025 cm^3
• 极化性: 36.9591 Å^3
• 极化表面积: 53.01 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: 2.24
• LOG S: -3.54
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5