(1S,6R)-9-{[5-(pyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 324613
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(nc(c1)CN1[C@H]3CC(=O)NC[C@@H]1CC3)CCCN(C2)c1nccnc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1nn2c(c1)CN(CCC2)c1cnccn1
• InChI: InChI=1S/C19H25N7O/c27-19-9-15-2-3-16(10-22-19)25(15)12-14-8-17-13-24(6-1-7-26(17)23-14)18-11-20-4-5-21-18/h4-5,8,11,15-16H,1-3,6-7,9-10,12-13H2,(H,22,27)/t15-,16+/m1/s1
• InChIKey: DMGZZMQZADKWJG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[5-(pyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[5-(pyrazin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[5-(2-pyrazinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.052301
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2637339
• LogD (pH = 7.4): -0.6340277
• Log P: -0.29042375
• 摩尔折射率: 113.212 cm^3
• 极化性: 38.659447 Å^3
• 极化表面积: 79.18 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: 1
• Log P: -1.48
• LOG S: -1.93
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3