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

• ChemBase编号: 378921
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCOCC)C[C@H](C1)CC2
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H29N3O3/c1-4-23-8-7-18(22)21-10-15-5-6-16(21)11-20(9-15)12-17-13(2)19-24-14(17)3/h15-16H,4-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: QICUSALSRNCNKX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8534877
• LogD (pH = 7.4): -0.0835828
• Log P: 0.67391866
• 摩尔折射率: 93.828 cm^3
• 极化性: 35.764515 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.7
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6