1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methyl-2-phenoxypropan-1-one

• ChemBase编号: 543982
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)C(Oc2ccccc2)(C)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(C(Oc1ccccc1)(C)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H32N2O2/c1-22(2,26-20-9-4-3-5-10-20)21(25)24-15-18-11-12-19(16-24)23(14-18)13-17-7-6-8-17/h3-5,9-10,17-19H,6-8,11-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: UMSHFAUGDJLBGP-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methyl-2-phenoxypropan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methyl-2-phenoxypropan-1-one
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(2-methyl-2-phenoxypropanoyl)-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): 0.32153025
• LogD (pH = 7.4): 1.8554702
• Log P: 3.5778491
• 摩尔折射率: 103.8431 cm^3
• 极化性: 41.023003 Å^3
• 极化表面积: 32.78 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: 3.93
• LOG S: -5.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5