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

• ChemBase编号: 446399
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)CC)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)CC)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C26H31N3O3/c1-5-18-9-11-19(12-10-18)14-29-15-20(13-23(29)26(31)32-4)28-25(30)22-8-6-7-21-16(2)17(3)27-24(21)22/h6-12,20,23,27H,5,13-15H2,1-4H3,(H,28,30)/t20-,23+/m1/s1
• InChIKey: YXWCHMJCQAYWFO-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-(4-ethylbenzyl)-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): 3.7144809
• LogD (pH = 7.4): 4.326936
• Log P: 4.34445
• 摩尔折射率: 126.75 cm^3
• 极化性: 49.555325 Å^3
• 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.13
• LOG S: -6.82
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5