(1S,6R)-9-({5-methanesulfonyl-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: 474713
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2[C@H]3CC(=O)NC[C@@H]2CC3)CCC1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H25N5O3S/c1-25(23,24)19-5-2-6-21-15(11-19)7-12(18-21)10-20-13-3-4-14(20)9-17-16(22)8-13/h7,13-14H,2-6,8-11H2,1H3,(H,17,22)/t13-,14+/m1/s1
• InChIKey: FWXDIOJVVFGQEP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-({5-methanesulfonyl-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-methanesulfonyl-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-(methylsulfonyl)-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: 13.947822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5903804
• LogD (pH = 7.4): -1.961445
• Log P: -1.6187235
• 摩尔折射率: 104.586 cm^3
• 极化性: 37.005783 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.95
• LOG S: -1.52
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2