methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 467766
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c3c(ccc2)cccc3)C1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1OC)OC)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H28N2O5/c1-31-23-13-7-10-18(24(23)32-2)15-28-16-19(14-22(28)26(30)33-3)27-25(29)21-12-6-9-17-8-4-5-11-20(17)21/h4-13,19,22H,14-16H2,1-3H3,(H,27,29)/t19-,22+/m1/s1
• InChIKey: NQGURGUGVXFSIN-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(naphthalene-1-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,3-dimethoxybenzyl)-4-(1-naphthoylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.470868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.064352
• LogD (pH = 7.4): 3.2459648
• Log P: 3.2488496
• 摩尔折射率: 125.207 cm^3
• 极化性: 49.746887 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.29
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5