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

• ChemBase编号: 836536
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,22-9-11-25-12-10-22)15-21-8-7-17(14-21)13-16-3-5-18(6-4-16)19(23)24/h3-6,17H,7-15H2,1-2H3,(H,23,24)
• InChIKey: VIAGAWINOWHFEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9453876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09842753
• LogD (pH = 7.4): -0.03771818
• Log P: -0.038324296
• 摩尔折射率: 100.1035 cm^3
• 极化性: 38.800896 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6