4-({1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 718726
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: N1(C(=O)CCSC)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H21NO3S/c1-21-9-7-15(18)17-8-6-13(11-17)10-12-2-4-14(5-3-12)16(19)20/h2-5,13H,6-11H2,1H3,(H,19,20)
• InChIKey: GMIBIORTOOUGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[3-(methylthio)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0375905
• LogD (pH = 7.4): -0.63686234
• Log P: 2.4819329
• 摩尔折射率: 85.3053 cm^3
• 极化性: 32.771015 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.78
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6