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

• ChemBase编号: 482108
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC1CC=CCC1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC1CCC=CC1)NC(=O)c1ccco1
• InChI: InChI=1S/C24H28N4O5/c1-31-12-10-28-21(24(30)32-2)20(27-23(29)19-9-6-11-33-19)18-13-17(15-26-22(18)28)25-14-16-7-4-3-5-8-16/h3-4,6,9,11,13,15-16,25H,5,7-8,10,12,14H2,1-2H3,(H,27,29)
• InChIKey: QCXRCRUXMGKQME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3379326
• LogD (pH = 7.4): 3.3490715
• Log P: 3.3492472
• 摩尔折射率: 127.763 cm^3
• 极化性: 47.1124 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.2
• LOG S: -6.36
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 8