1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 356406
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC(=O)N3c4c(OCC3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-26(23,24)20-11-14-6-7-15(12-20)19(10-14)13-18(22)21-8-9-25-17-5-3-2-4-16(17)21/h2-5,14-15H,6-13H2,1H3/t14-,15-/m1/s1
• InChIKey: YXKXSJPFISHXNT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 4-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetyl}-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 17.479736
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.96498144
• LogD (pH = 7.4): -0.24757227
• Log P: -0.2235366
• 摩尔折射率: 97.7038 cm^3
• 极化性: 38.99517 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 2.31
• LOG S: -3.94
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2