methyl N-{[({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)carbamoyl]methyl}carbamate

• ChemBase编号: 695647
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CNC(=O)OC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CNC(=O)OC)C1CCCC1
• InChI: InChI=1S/C18H24N4O5/c1-26-16-11(8-19-15(23)9-20-18(25)27-2)7-13-14(21-16)10-22(17(13)24)12-5-3-4-6-12/h7,12H,3-6,8-10H2,1-2H3,(H,19,23)(H,20,25)
• InChIKey: WAWKYCMKCVEMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)carbamoyl]methyl}carbamate
• IUPAC传统名: methyl N-{[({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)carbamoyl]methyl}carbamate
• 别名: methyl (2-{[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]amino}-2-oxoethyl)carbamate

理论计算性质

JChem

• Acid pKa: 12.703094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13637409
• LogD (pH = 7.4): 0.13637412
• Log P: 0.13637607
• 摩尔折射率: 96.3395 cm^3
• 极化性: 36.81583 Å^3
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.38
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 7