methyl 5-[(1-ethylpiperidin-4-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 604601
• 分子式: C30H39N5O4
• 平均质量: 533.66176
• 单一同位素质量: 533.30020475
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCN(CC1)CC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCN1CCC(CC1)Nc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C30H39N5O4/c1-3-34-15-11-23(12-16-34)32-24-18-25-26(33-29(36)22-13-17-39-20-22)27(30(37)38-2)35(28(25)31-19-24)14-7-10-21-8-5-4-6-9-21/h4-6,8-9,18-19,22-23,32H,3,7,10-17,20H2,1-2H3,(H,33,36)
• InChIKey: ZZDUDKDOHXMPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-ethylpiperidin-4-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-ethylpiperidin-4-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-ethyl-4-piperidinyl)amino]-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.250053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4831294
• LogD (pH = 7.4): 2.0683243
• Log P: 3.7031016
• 摩尔折射率: 154.9605 cm^3
• 极化性: 58.56439 Å^3
• 极化表面积: 97.72 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: 7
• 质子供体: 2
• Log P: 4.6
• LOG S: -6.55
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9