methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(2,2-diphenylacetamido)pyrrolidine-2-carboxylate

• ChemBase编号: 348011
• 分子式: C27H27ClN2O4
• 平均质量: 478.96728
• 单一同位素质量: 478.16593503
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(Cl)ccc1O)NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27ClN2O4/c1-34-27(33)23-15-22(17-30(23)16-20-14-21(28)12-13-24(20)31)29-26(32)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,22-23,25,31H,15-17H2,1H3,(H,29,32)/t22-,23+/m1/s1
• InChIKey: BZCIIBXRRQCAAH-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(2,2-diphenylacetamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(2,2-diphenylacetamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(5-chloro-2-hydroxybenzyl)-4-[(diphenylacetyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 8.1683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1276827
• LogD (pH = 7.4): 4.453828
• Log P: 4.5321503
• 摩尔折射率: 131.337 cm^3
• 极化性: 51.31633 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 4.65
• LOG S: -5.13
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7