2-({[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptan-2-yl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 471759
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12n(nc(c1)CNC(=O)[C@@H]1[C@H]3C[C@@H]([C@@H]1N)CC3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C([C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H30N6O2/c1-23(2)19(27)24-6-3-7-25-15(11-24)9-14(22-25)10-21-18(26)16-12-4-5-13(8-12)17(16)20/h9,12-13,16-17H,3-8,10-11,20H2,1-2H3,(H,21,26)/t12-,13+,16-,17+/m1/s1
• InChIKey: NWUOBBQXOFTEBG-GFOFROLCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptan-2-yl]formamido}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptan-2-yl]formamido}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[({[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}amino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.160068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.944965
• LogD (pH = 7.4): -2.9625318
• Log P: -0.9627669
• 摩尔折射率: 113.4065 cm^3
• 极化性: 39.517834 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.42
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 3