methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 387748
• 分子式: C27H26ClN3O3S
• 平均质量: 508.03164
• 单一同位素质量: 507.13834039
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(Cc2sc(cc2)C)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C27H26ClN3O3S/c1-16-8-10-20(35-16)15-31-14-19(13-23(31)27(33)34-2)29-26(32)25-24(17-6-4-3-5-7-17)21-12-18(28)9-11-22(21)30-25/h3-12,19,23,30H,13-15H2,1-2H3,(H,29,32)/t19-,23+/m1/s1
• InChIKey: KFHLUZYIIWGTCG-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-1-[(5-methyl-2-thienyl)methyl]-L-prolinate

理论计算性质

JChem

• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 12.31239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.652058
• LogD (pH = 7.4): 5.3787856
• Log P: 5.4034905
• 摩尔折射率: 138.6816 cm^3
• 极化性: 55.64183 Å^3

Provided by Chembridge

• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 5.84
• LOG S: -6.35