methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(thiolan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 764506
• 分子式: C27H31N5O4S
• 平均质量: 521.63114
• 单一同位素质量: 521.2096755
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC1CCSC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CSCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N5O4S/c1-35-11-8-23(33)31-24-21-13-19(30-18-9-12-37-16-18)15-29-26(21)32(25(24)27(34)36-2)10-7-17-14-28-22-6-4-3-5-20(17)22/h3-6,13-15,18,28,30H,7-12,16H2,1-2H3,(H,31,33)
• InChIKey: QFMAJHIZTSRWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(thiolan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-(thiolan-3-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-5-(tetrahydro-3-thienylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.32942
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.532101
• LogD (pH = 7.4): 3.5408585
• Log P: 3.5410206
• 摩尔折射率: 148.1451 cm^3
• 极化性: 56.816566 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: 4.17
• LOG S: -7.62
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 9