methyl 5-[(adamantan-2-yl)amino]-3-acetamido-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 389267
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1C3CC4CC1CC(C3)C4)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H36N4O3/c1-14(2)5-6-30-24(26(32)33-4)23(28-15(3)31)21-12-20(13-27-25(21)30)29-22-18-8-16-7-17(10-18)11-19(22)9-16/h12-14,16-19,22,29H,5-11H2,1-4H3,(H,28,31)
• InChIKey: RIQAWDOTPBPZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(adamantan-2-yl)amino]-3-acetamido-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(adamantan-2-ylamino)-3-acetamido-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(2-adamantylamino)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 6.22
• LOG S: -7.37
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 130.6689 cm^3
• 极化性: 49.78144 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.467287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5066423
• LogD (pH = 7.4): 4.516004
• Log P: 4.516161