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

• ChemBase编号: 833827
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCC1CC=CCC1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C25H30N4O4/c1-16(2)14-29-22(25(31)32-3)21(28-24(30)18-9-10-33-15-18)20-11-19(13-27-23(20)29)26-12-17-7-5-4-6-8-17/h4-5,9-11,13,15-17,26H,6-8,12,14H2,1-3H3,(H,28,30)
• InChIKey: KVYXDHGKXFEVRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.708674
• LogD (pH = 7.4): 4.7203655
• Log P: 4.720525
• 摩尔折射率: 130.5862 cm^3
• 极化性: 48.236347 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 5.87
• LOG S: -6.75
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7