(1R,5S)-6-{[5-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 391056
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c12n(nc(c1)CN1[C@@H]3C[C@H](C1)CCC3)CCCN(C(=O)c1ncc(nc1)C)C2
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCn2c(C1)cc(n2)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C21H28N6O/c1-15-10-23-20(11-22-15)21(28)25-6-3-7-27-19(14-25)9-17(24-27)13-26-12-16-4-2-5-18(26)8-16/h9-11,16,18H,2-8,12-14H2,1H3/t16-,18+/m1/s1
• InChIKey: FSJVUSFBONRHHG-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[5-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[5-(5-methylpyrazine-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: 2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-5-[(5-methyl-2-pyrazinyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.106952
• LogD (pH = 7.4): -0.3338113
• Log P: 0.58289343
• 摩尔折射率: 118.2991 cm^3
• 极化性: 40.983955 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.46
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3