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

• ChemBase编号: 529335
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(C#N)CCOCC1
• InChI: InChI=1S/C19H22N2O5/c1-25-14-4-2-3-13(9-14)15-10-21(11-16(15)17(22)23)18(24)19(12-20)5-7-26-8-6-19/h2-4,9,15-16H,5-8,10-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: BRPUQFPTOINTFK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-cyanooxane-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-cyanooxane-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-cyanotetrahydro-2H-pyran-4-yl)carbonyl]-4-(3-methoxyphenyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.03756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6589454
• LogD (pH = 7.4): -2.7006798
• Log P: 0.7692803
• 摩尔折射率: 92.8642 cm^3
• 极化性: 35.816643 Å^3
• 极化表面积: 99.86 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.79
• 极化表面积: 99.86 Å^2
• 可自由旋转的化学键: 4