3-[N-(pyridin-3-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanoic acid

• ChemBase编号: 729118
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(Cc1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)Cc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-14-6-7-15(2)22-21(14)18(16(3)24-22)11-19(26)25(10-8-20(27)28)13-17-5-4-9-23-12-17/h4-7,9,12,24H,8,10-11,13H2,1-3H3,(H,27,28)
• InChIKey: KBSQKIOKQXNSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-(pyridin-3-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-[N-(pyridin-3-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanoic acid
• 别名: N-(3-pyridinylmethyl)-N-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-beta-alanine

理论计算性质

JChem

• Acid pKa: 4.103338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5002432
• LogD (pH = 7.4): -0.16919681
• Log P: 1.8352422
• 摩尔折射率: 108.5395 cm^3
• 极化性: 42.27656 Å^3
• 极化表面积: 86.29 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: 2.39
• LOG S: -2.71
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7