6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 450361
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H21N3O4S/c1-18-7-11-2-3-12(18)9-19(8-11)24(21,22)13-4-5-15-14(6-13)17-16(20)10-23-15/h4-6,11-12H,2-3,7-10H2,1H3,(H,17,20)/t11-,12-/m1/s1
• InChIKey: UNOFETYFLYZZBO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.366259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7571027
• LogD (pH = 7.4): -0.12363894
• Log P: 0.22520258
• 摩尔折射率: 90.6479 cm^3
• 极化性: 35.292454 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.52
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1