(2R)-2-cyclohexyl-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-hydroxyacetamide

• ChemBase编号: 489255
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H](C1CCCCC1)O)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C19H27N3O4/c1-3-22-11-15-14(19(22)25)9-13(18(21-15)26-2)10-20-17(24)16(23)12-7-5-4-6-8-12/h9,12,16,23H,3-8,10-11H2,1-2H3,(H,20,24)/t16-/m1/s1
• InChIKey: ONXMOWCGAGIDLG-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-hydroxyacetamide
• IUPAC传统名: (2R)-2-cyclohexyl-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-hydroxyacetamide
• 别名: (2R)-2-cyclohexyl-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.807952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1334639
• LogD (pH = 7.4): 1.1334641
• Log P: 1.1334658
• 摩尔折射率: 97.4403 cm^3
• 极化性: 37.295677 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.11
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6