(3S,4R)-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 548912
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)CC1CCOCC1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C18H25NO4/c1-22-15-4-2-3-14(9-15)16-11-19(12-17(16)18(20)21)10-13-5-7-23-8-6-13/h2-4,9,13,16-17H,5-8,10-12H2,1H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: JMWBCSSLYHLMPC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4577274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99645936
• LogD (pH = 7.4): -0.99372756
• Log P: -0.99349624
• 摩尔折射率: 87.9383 cm^3
• 极化性: 34.380924 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.23
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5