1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methoxyphenyl)propan-1-one

• ChemBase编号: 740775
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CCc3ccc(cc3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-20-10-6-16(7-11-20)8-12-21(25)24-14-17-5-9-19(24)15-23(13-17)22(26)18-3-2-4-18/h6-7,10-11,17-19H,2-5,8-9,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: CTQMDIPVSYHUOM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methoxyphenyl)propan-1-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[3-(4-methoxyphenyl)propanoyl]-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): 2.4067643
• LogD (pH = 7.4): 2.406766
• Log P: 2.406766
• 摩尔折射率: 104.1883 cm^3
• 极化性: 40.700188 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5