(1S,5R)-3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 588460
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(=O)N([C@H]2CN(CC(=O)N3c4c(OCC3)cccc4)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c1-19-14-7-6-13(18(19)23)10-20(11-14)12-17(22)21-8-9-24-16-5-3-2-4-15(16)21/h2-5,13-14H,6-12H2,1H3/t13-,14+/m0/s1
• InChIKey: ZWFGOSFPBPQICG-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.486906
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.413547
• LogD (pH = 7.4): 0.1364619
• Log P: 0.3949943
• 摩尔折射率: 89.5048 cm^3
• 极化性: 34.863617 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: 1.99
• LOG S: -3.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2