methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[1-(methylsulfanyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 728114
• 分子式: C28H33N5O4S
• 平均质量: 535.65772
• 单一同位素质量: 535.22532556
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CSC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: CSCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCc1c[nH]c2c1cccc2)C(=O)OC)C
• InChI: InChI=1S/C28H33N5O4S/c1-17(16-38-3)31-20-12-22-24(32-27(34)19-9-11-37-15-19)25(28(35)36-2)33(26(22)30-14-20)10-8-18-13-29-23-7-5-4-6-21(18)23/h4-7,12-14,17,19,29,31H,8-11,15-16H2,1-3H3,(H,32,34)
• InChIKey: PHAOMEGWUYTIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[1-(methylsulfanyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[1-(methylsulfanyl)propan-2-yl]amino}-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-{[1-methyl-2-(methylthio)ethyl]amino}-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247186
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.1732445
• LogD (pH = 7.4): 4.182447
• Log P: 4.1826253
• 摩尔折射率: 152.791 cm^3
• 极化性: 58.656914 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.55
• LOG S: -7.67
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 9