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

• ChemBase编号: 396886
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCC1CC=CCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C23H30N4O4/c1-3-27-20(23(29)30-2)19(26-22(28)16-9-10-31-14-16)18-11-17(13-25-21(18)27)24-12-15-7-5-4-6-8-15/h4-5,11,13,15-16,24H,3,6-10,12,14H2,1-2H3,(H,26,28)
• InChIKey: SBBOUNBWORLWKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.958886
• LogD (pH = 7.4): 2.9707413
• Log P: 2.9709542
• 摩尔折射率: 122.4024 cm^3
• 极化性: 45.44926 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.09
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6