methyl 5-[(butan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 328235
• 分子式: C28H33N5O4
• 平均质量: 503.59272
• 单一同位素质量: 503.25325456
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCc1c[nH]c2c1cccc2)C(=O)OC)C
• InChI: InChI=1S/C28H33N5O4/c1-4-17(2)31-20-13-22-24(32-27(34)19-10-12-37-16-19)25(28(35)36-3)33(26(22)30-15-20)11-9-18-14-29-23-8-6-5-7-21(18)23/h5-8,13-15,17,19,29,31H,4,9-12,16H2,1-3H3,(H,32,34)
• InChIKey: RCTRHHSOKXFIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(butan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(oxolane-3-amido)-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(sec-butylamino)-1-[2-(1H-indol-3-yl)ethyl]-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247189
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.258887
• LogD (pH = 7.4): 4.269391
• Log P: 4.2695866
• 摩尔折射率: 144.9377 cm^3
• 极化性: 55.596054 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.99
• LOG S: -7.17
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 8