methyl 5-[(2,3-dihydro-1H-inden-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 445163
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC1Cc2c(C1)cccc2)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H34N4O4/c1-4-17(2)27(33)31-24-23-14-21(30-20-12-18-8-5-6-9-19(18)13-20)15-29-26(23)32(25(24)28(34)35-3)16-22-10-7-11-36-22/h5-6,8-9,14-15,17,20,22,30H,4,7,10-13,16H2,1-3H3,(H,31,33)
• InChIKey: FQFSAYLIZKVUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-dihydro-1H-inden-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(2,3-dihydro-1H-inden-2-ylamino)-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.306821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.940184
• LogD (pH = 7.4): 4.9487476
• Log P: 4.9489098
• 摩尔折射率: 141.201 cm^3
• 极化性: 53.275673 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: 5.18
• LOG S: -8.02
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7