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

• ChemBase编号: 553986
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCC1CC=CCC1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C28H32N4O4/c1-35-28(34)25-24(31-27(33)20-11-6-3-7-12-20)23-15-21(29-16-19-9-4-2-5-10-19)17-30-26(23)32(25)18-22-13-8-14-36-22/h2-4,6-7,11-12,15,17,19,22,29H,5,8-10,13-14,16,18H2,1H3,(H,31,33)
• InChIKey: IISHNDZGZLWHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(3-cyclohexen-1-ylmethyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.0827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.743272
• LogD (pH = 7.4): 4.7544208
• Log P: 4.7545652
• 摩尔折射率: 142.5833 cm^3
• 极化性: 53.164314 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.48
• LOG S: -7.97
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8