methyl (2S,4S)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 401043
• 分子式: C23H22ClF2N3O3
• 平均质量: 461.8888864
• 单一同位素质量: 461.1317757
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@H]1C[C@H](N(Cc2c(ccc(c2)F)F)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(F)ccc1F)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C23H22ClF2N3O3/c1-12-17-8-14(24)3-6-19(17)28-21(12)22(30)27-16-9-20(23(31)32-2)29(11-16)10-13-7-15(25)4-5-18(13)26/h3-8,16,20,28H,9-11H2,1-2H3,(H,27,30)/t16-,20-/m0/s1
• InChIKey: QUGMAZSIBZUOCB-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9591987
• LogD (pH = 7.4): 3.99586
• Log P: 3.9963484
• 摩尔折射率: 117.0732 cm^3
• 极化性: 45.43172 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.75
• LOG S: -6.43
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5