methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 531137
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCC1CC=CCC1)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC1CCC=CC1)NC(=O)CC(C)C
• InChI: InChI=1S/C24H34N4O4/c1-16(2)12-20(29)27-21-19-13-18(25-14-17-8-6-5-7-9-17)15-26-23(19)28(10-11-31-3)22(21)24(30)32-4/h5-6,13,15-17,25H,7-12,14H2,1-4H3,(H,27,29)
• InChIKey: CJCZJIXBKKXXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-cyclohexen-1-ylmethyl)amino]-1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.375807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8555014
• LogD (pH = 7.4): 3.8667598
• Log P: 3.8669498
• 摩尔折射率: 128.4781 cm^3
• 极化性: 48.01148 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: 4.99
• LOG S: -6.73
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8