(1S,5R)-6-methyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 566010
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N([C@H]2CN(C(=O)CN3Cc4c(OCC3)cccc4)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O3/c1-20-16-7-6-15(19(20)24)11-22(12-16)18(23)13-21-8-9-25-17-5-3-2-4-14(17)10-21/h2-5,15-16H,6-13H2,1H3/t15-,16+/m0/s1
• InChIKey: LOVZSFSUGPJOFF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51862395
• LogD (pH = 7.4): 0.4169843
• Log P: 0.46150896
• 摩尔折射率: 94.3398 cm^3
• 极化性: 36.709312 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2