methyl (2R)-2-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanoate

• ChemBase编号: 614347
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@@H](C(=O)OC)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C22H26N2O4/c1-14(22(27)28-3)23-20(26)12-17-15(2)24(13-16-8-5-4-6-9-16)18-10-7-11-19(25)21(17)18/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,23,26)/t14-/m1/s1
• InChIKey: IWFVBBMBILABDZ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanoate
• IUPAC传统名: methyl (2R)-2-[2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)acetamido]propanoate
• 别名: methyl N-[(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-D-alaninate

理论计算性质

JChem

• Acid pKa: 12.422242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5199363
• LogD (pH = 7.4): 2.5199327
• Log P: 2.5199363
• 摩尔折射率: 107.1501 cm^3
• 极化性: 40.8751 Å^3
• 极化表面积: 77.4 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 6