(1R,5R)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 373320
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3cc(=O)c(co3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4/c1-18(2)17(22)20-8-12-4-5-13(9-20)19(7-12)10-14-6-15(21)16(23-3)11-24-14/h6,11-13H,4-5,7-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: DATQIGUWWDHOAV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8361132
• LogD (pH = 7.4): 0.041111458
• Log P: 0.07899854
• 摩尔折射率: 92.3565 cm^3
• 极化性: 34.740723 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.46
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3