(3S,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 372109
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H23NO4/c1-23-12-18(8-5-9-18)17(22)19-10-14(15(11-19)16(20)21)13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: VAYPHNHZWGFAOU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.440002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74822676
• LogD (pH = 7.4): -1.0138247
• Log P: 1.8430246
• 摩尔折射率: 85.4799 cm^3
• 极化性: 33.39966 Å^3
• 极化表面积: 66.84 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: 1.8
• LOG S: -3.05
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5