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

• ChemBase编号: 758829
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: N1(C(=O)C2(COC2)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(C)COC1
• InChI: InChI=1S/C17H21NO5/c1-17(9-23-10-17)16(21)18-7-12(13(8-18)15(19)20)11-5-3-4-6-14(11)22-2/h3-6,12-13H,7-10H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: XYPBHUBLSVLAKH-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.145872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42772356
• LogD (pH = 7.4): -2.1272287
• Log P: 0.9423165
• 摩尔折射率: 82.6577 cm^3
• 极化性: 32.272366 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.43
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4