(3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 326167
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cnc(nc1)COC)C(=O)O
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)OC
• InChI: InChI=1S/C19H23N3O4/c1-25-12-18-20-7-13(8-21-18)9-22-10-16(17(11-22)19(23)24)14-4-3-5-15(6-14)26-2/h3-8,16-17H,9-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: LZDXWQJBYFIWHX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.795802
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5455402
• LogD (pH = 7.4): -1.5664092
• Log P: -1.5456854
• 摩尔折射率: 96.9995 cm^3
• 极化性: 37.39678 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.55
• LOG S: -4.35
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7