(1R,5R)-6-(2-methoxyethyl)-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 698283
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc(no1)CC(C)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)8-15-9-17(24-19-15)18(22)21-11-14-4-5-16(12-21)20(10-14)6-7-23-3/h9,13-14,16H,4-8,10-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: CLOMHXPFUQWTIB-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3-isobutyl-5-isoxazolyl)carbonyl]-6-(2-methoxyethyl)-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): -0.79086095
• LogD (pH = 7.4): 0.9407262
• Log P: 1.4895087
• 摩尔折射率: 93.5323 cm^3
• 极化性: 35.640724 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: 0.42
• LOG S: -2.0
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6