methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 568522
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC1CC=CCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2c[nH]c3c2cccc3)c2c(c1NC(=O)C)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C28H31N5O3/c1-18(34)32-25-23-14-21(29-15-19-8-4-3-5-9-19)17-31-27(23)33(26(25)28(35)36-2)13-12-20-16-30-24-11-7-6-10-22(20)24/h3-4,6-7,10-11,14,16-17,19,29-30H,5,8-9,12-13,15H2,1-2H3,(H,32,34)
• InChIKey: WFBLBXKLXBQRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-3-acetamido-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-cyclohexen-1-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467047
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.5817647
• LogD (pH = 7.4): 4.59351
• Log P: 4.593698
• 摩尔折射率: 144.1122 cm^3
• 极化性: 54.67068 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.83
• LOG S: -8.07
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8