methyl (2S,4R)-4-(2,2-diphenylacetamido)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 732165
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)OC)O)NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-34-25-15-19(13-14-24(25)31)17-30-18-22(16-23(30)28(33)35-2)29-27(32)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,22-23,26,31H,16-18H2,1-2H3,(H,29,32)/t22-,23+/m1/s1
• InChIKey: SFGVLXKVQFFMAN-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2,2-diphenylacetamido)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,2-diphenylacetamido)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(diphenylacetyl)amino]-1-(4-hydroxy-3-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.928867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5338085
• LogD (pH = 7.4): 3.7652156
• Log P: 3.7704344
• 摩尔折射率: 132.9954 cm^3
• 极化性: 51.976494 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.31
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7