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

• ChemBase编号: 502171
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CN2CCOCC2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CN1CCOCC1
• InChI: InChI=1S/C18H24N2O4/c21-17(13-19-6-8-24-9-7-19)20-5-4-15(12-20)10-14-2-1-3-16(11-14)18(22)23/h1-3,11,15H,4-10,12-13H2,(H,22,23)
• InChIKey: SKUCXQOGYDGXNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.036138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7714556
• LogD (pH = 7.4): -2.0220027
• Log P: -0.68008596
• 摩尔折射率: 90.7276 cm^3
• 极化性: 34.899956 Å^3
• 极化表面积: 70.08 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: 1.81
• LOG S: -3.17
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5