2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 858802
• 分子式: C17H29N5O4S
• 平均质量: 399.50826
• 单一同位素质量: 399.19402543
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CN2C[C@@H](O[C@@H](C2)C)C)CCC1)C
• Canonical SMILES: O=C(CN1C[C@H](C)O[C@@H](C1)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H29N5O4S/c1-13-9-20(10-14(2)26-13)12-17(23)18-8-15-7-16-11-21(27(3,24)25)5-4-6-22(16)19-15/h7,13-14H,4-6,8-12H2,1-3H3,(H,18,23)/t13-,14+
• InChIKey: SXUYORPEWKNJKJ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.78
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.75

JChem

• 摩尔折射率: 112.8863 cm^3
• 极化性: 40.281548 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.410811
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1307187
• LogD (pH = 7.4): -1.6080122
• Log P: -1.5948932