methyl 5-[(cyclohexylmethyl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 854492
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC1CCCCC1)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC1CCCCC1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-34-14-13-31-25(27(33)35-2)24(30-23(32)15-19-9-5-3-6-10-19)22-16-21(18-29-26(22)31)28-17-20-11-7-4-8-12-20/h3,5-6,9-10,16,18,20,28H,4,7-8,11-15,17H2,1-2H3,(H,30,32)
• InChIKey: GPLRXONVVWGFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohexylmethyl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohexylmethyl)amino]-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(cyclohexylmethyl)amino]-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6196
• LogD (pH = 7.4): 4.630885
• Log P: 4.631088
• 摩尔折射率: 138.3069 cm^3
• 极化性: 52.31579 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.55
• LOG S: -7.63
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9