(1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 860341
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-13-18(14(2)28-22-13)11-23-8-15-3-5-17(10-23)24(9-15)21(25)16-4-6-19-20(7-16)27-12-26-19/h4,6-7,15,17H,3,5,8-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: YGYCUKACOXFUJJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1,3-benzodioxol-5-ylcarbonyl)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46707907
• LogD (pH = 7.4): 1.2433156
• Log P: 1.7316275
• 摩尔折射率: 104.364 cm^3
• 极化性: 39.563065 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.7
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3