(1R,2R,3S,4S)-3-amino-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)bicyclo[2.2.1]heptane-2-carboxamide

• ChemBase编号: 658495
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H]1[C@H]2C[C@@H]([C@@H]1N)CC2)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C19H26N4O3/c1-3-23-9-14-13(19(23)25)7-12(18(22-14)26-2)8-21-17(24)15-10-4-5-11(6-10)16(15)20/h7,10-11,15-16H,3-6,8-9,20H2,1-2H3,(H,21,24)/t10-,11+,15-,16+/m1/s1
• InChIKey: KMLTYIIRSLWSPU-CJTUPEFNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S,4S)-3-amino-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)bicyclo[2.2.1]heptane-2-carboxamide
• IUPAC传统名: (1R,2R,3S,4S)-3-amino-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)bicyclo[2.2.1]heptane-2-carboxamide
• 别名: (1R*,2R*,3S*,4S*)-3-amino-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.968161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8381908
• LogD (pH = 7.4): -1.8557861
• Log P: 0.14398098
• 摩尔折射率: 97.24 cm^3
• 极化性: 37.45592 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.85
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5