methyl 1-benzyl-5-[(2,2-dimethylpropyl)amino]-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 408572
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCC(C)(C)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCC(C)(C)C
• InChI: InChI=1S/C26H32N4O4/c1-26(2,3)16-28-18-13-19-21(29-24(31)20-11-8-12-34-20)22(25(32)33-4)30(23(19)27-14-18)15-17-9-6-5-7-10-17/h5-7,9-10,13-14,20,28H,8,11-12,15-16H2,1-4H3,(H,29,31)
• InChIKey: KFMULAYJTLGXGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.688087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5093246
• LogD (pH = 7.4): 4.5195026
• Log P: 4.5198493
• 摩尔折射率: 133.2911 cm^3
• 极化性: 50.47668 Å^3
• 极化表面积: 94.48 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: 5.45
• LOG S: -8.04
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8