(3S,4R)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 766941
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H19NO4S/c1-24-11-13-7-8-16(23-13)17(20)19-9-14(15(10-19)18(21)22)12-5-3-2-4-6-12/h2-8,14-15H,9-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: PYYZLJUTPDGRNF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{5-[(methylthio)methyl]-2-furoyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.366108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0868949
• LogD (pH = 7.4): -0.66406184
• Log P: 2.2498336
• 摩尔折射率: 93.0412 cm^3
• 极化性: 35.389168 Å^3
• 极化表面积: 70.75 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.63
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5