methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-7-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 516593
• 分子式: C24H25F2N3O3
• 平均质量: 441.4704064
• 单一同位素质量: 441.18639812
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(Cc2c(F)cccc2F)C1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1F)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H25F2N3O3/c1-13-14(2)27-22-16(13)6-4-7-17(22)23(30)28-15-10-21(24(31)32-3)29(11-15)12-18-19(25)8-5-9-20(18)26/h4-9,15,21,27H,10-12H2,1-3H3,(H,28,30)/t15-,21+/m1/s1
• InChIKey: UHXSPYBDHGQTHE-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-7-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-7-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,6-difluorobenzyl)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.884393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6398253
• LogD (pH = 7.4): 3.6714456
• Log P: 3.6718638
• 摩尔折射率: 117.5406 cm^3
• 极化性: 45.27272 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: 4.39
• LOG S: -6.22
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5