1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 721879
• 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)CCc3c(OC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-20-8-3-2-5-17(20)10-12-21(25)24-14-16-9-11-19(24)15-23(13-16)22(26)18-6-4-7-18/h2-3,5,8,16,18-19H,4,6-7,9-15H2,1H3/t16-,19+/m0/s1
• InChIKey: DBAUXAXMCHGKQA-QFBILLFUSA-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-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[3-(2-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: 40.700336 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