methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 345337
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC1CC=CCC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC1CCC=CC1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C28H34N4O4/c1-35-16-15-32-26(28(34)36-2)25(31-24(33)14-13-20-9-5-3-6-10-20)23-17-22(19-30-27(23)32)29-18-21-11-7-4-8-12-21/h3-7,9-10,17,19,21,29H,8,11-16,18H2,1-2H3,(H,31,33)
• InChIKey: CQFNFFONVLKDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-cyclohexen-1-ylmethyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7022862
• LogD (pH = 7.4): 4.7135444
• Log P: 4.7137346
• 摩尔折射率: 144.0245 cm^3
• 极化性: 53.915977 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.63
• LOG S: -8.01
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10