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

• ChemBase编号: 680097
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H](N)CO)OC)C1CCCC1
• Canonical SMILES: OC[C@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)N
• InChI: InChI=1S/C17H24N4O4/c1-25-16-10(7-19-15(23)13(18)9-22)6-12-14(20-16)8-21(17(12)24)11-4-2-3-5-11/h6,11,13,22H,2-5,7-9,18H2,1H3,(H,19,23)/t13-/m1/s1
• InChIKey: JIHHHHSTZSVUSO-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865925
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0490017
• LogD (pH = 7.4): -1.359785
• Log P: -0.7799074
• 摩尔折射率: 91.3097 cm^3
• 极化性: 35.161835 Å^3
• 极化表面积: 117.78 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: 6
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.4
• 极化表面积: 117.78 Å^2
• 可自由旋转的化学键: 6