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

• ChemBase编号: 334488
• 分子式: C30H39N5O4
• 平均质量: 533.66176
• 单一同位素质量: 533.30020475
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC1CCN(CC1)CCC)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCCN1CCC(CC1)Nc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C30H39N5O4/c1-3-13-34-14-10-23(11-15-34)32-24-18-25-26(33-29(36)22-12-17-39-20-22)27(30(37)38-2)35(28(25)31-19-24)16-9-21-7-5-4-6-8-21/h4-8,18-19,22-23,32H,3,9-17,20H2,1-2H3,(H,33,36)
• InChIKey: JLIDWLGZKPKKQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.252346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4432156
• LogD (pH = 7.4): 1.8628502
• Log P: 3.675335
• 摩尔折射率: 154.8835 cm^3
• 极化性: 58.563305 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: 4.75
• LOG S: -6.45
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8