2-butoxy-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 761813
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)COCCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H31N3O3/c1-4-5-8-24-13-19(23)22-10-16-6-7-17(22)11-21(9-16)12-18-14(2)20-25-15(18)3/h16-17H,4-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: IUOHBAFUPOAQNI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-butoxy-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(butoxyacetyl)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.777534
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0265727
• LogD (pH = 7.4): 0.7329537
• Log P: 1.4039971
• 摩尔折射率: 98.2536 cm^3
• 极化性: 37.60095 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7