methyl 5-[(1-methoxy-1-oxopropan-2-yl)amino]-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 653840
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(C(=O)OC)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H30N4O6/c1-16(25(32)34-2)28-18-14-19-21(29-24(31)20-10-7-13-36-20)22(26(33)35-3)30(23(19)27-15-18)12-11-17-8-5-4-6-9-17/h4-6,8-9,14-16,20,28H,7,10-13H2,1-3H3,(H,29,31)
• InChIKey: OZBQRSNQKDLPGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.690463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3775475
• LogD (pH = 7.4): 3.3786204
• Log P: 3.3788483
• 摩尔折射率: 135.2514 cm^3
• 极化性: 51.196445 Å^3
• 极化表面积: 120.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.21
• LOG S: -6.6
• 极化表面积: 120.78 Å^2
• 可自由旋转的化学键: 9