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

• ChemBase编号: 453867
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC1CCSC1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCc1ccccc1)ncc(c2)NC1CSCC1
• InChI: InChI=1S/C26H30N4O4S/c1-33-26(32)23-22(29-25(31)21-8-5-12-34-21)20-14-19(28-18-10-13-35-16-18)15-27-24(20)30(23)11-9-17-6-3-2-4-7-17/h2-4,6-7,14-15,18,21,28H,5,8-13,16H2,1H3,(H,29,31)
• InChIKey: ZBMVMHJNKHKTQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.69125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8141196
• LogD (pH = 7.4): 3.8226755
• Log P: 3.8229997
• 摩尔折射率: 139.6455 cm^3
• 极化性: 52.73957 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: 4.45
• LOG S: -7.2
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8