3-(3-chloro-1,2-oxazol-5-yl)-1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 523180
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H26ClN3O2/c19-17-8-16(24-20-17)6-7-18(23)22-11-14-4-5-15(12-22)21(10-14)9-13-2-1-3-13/h8,13-15H,1-7,9-12H2/t14-,15-/m1/s1
• InChIKey: HATOKWKYRURPHZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(3-chloro-5-isoxazolyl)propanoyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0778868
• LogD (pH = 7.4): 0.2528841
• Log P: 2.291185
• 摩尔折射率: 95.3363 cm^3
• 极化性: 36.471794 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5