(1R,2R,3S,4S)-3-amino-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}bicyclo[2.2.1]heptane-2-carboxamide

• ChemBase编号: 558402
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n12c(cc(n1)CNC(=O)[C@@H]1[C@H]3C[C@@H]([C@@H]1N)CC3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2)C
• InChI: InChI=1S/C19H31N5O/c1-12(2)10-23-5-6-24-16(11-23)8-15(22-24)9-21-19(25)17-13-3-4-14(7-13)18(17)20/h8,12-14,17-18H,3-7,9-11,20H2,1-2H3,(H,21,25)/t13-,14+,17-,18+/m1/s1
• InChIKey: LEXOBKFGGVSFCO-NONVJHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S,4S)-3-amino-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}bicyclo[2.2.1]heptane-2-carboxamide
• IUPAC传统名: (1R,2R,3S,4S)-3-amino-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}bicyclo[2.2.1]heptane-2-carboxamide
• 别名: (1R*,2R*,3S*,4S*)-3-amino-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.327785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6090193
• LogD (pH = 7.4): -1.85832
• Log P: 0.88087565
• 摩尔折射率: 109.544 cm^3
• 极化性: 38.589626 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.09
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5