(3S,4R)-1-(3-methyloxetane-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 704154
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: N1(C(=O)C2(COC2)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)C1(C)COC1
• InChI: InChI=1S/C17H21NO4/c1-11-5-3-4-6-12(11)13-7-18(8-14(13)15(19)20)16(21)17(2)9-22-10-17/h3-6,13-14H,7-10H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: YSJAXSWYRUHIBR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-methyloxetane-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-methyloxetane-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-methyloxetan-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.415229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49586052
• LogD (pH = 7.4): -1.2628065
• Log P: 1.6134092
• 摩尔折射率: 81.2357 cm^3
• 极化性: 31.489307 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.78
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3