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

• ChemBase编号: 386685
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C20H28N2O4/c23-19(5-2-7-21-9-11-26-12-10-21)22-8-6-17(15-22)13-16-3-1-4-18(14-16)20(24)25/h1,3-4,14,17H,2,5-13,15H2,(H,24,25)
• InChIKey: ZYLZHCAPORFZCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.044422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9894132
• LogD (pH = 7.4): -1.3101009
• Log P: -0.99648565
• 摩尔折射率: 100.182 cm^3
• 极化性: 38.57317 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.41
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7