1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,4-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 383303
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-20-9-7-18(21(11-20)27-2)10-22(25)24-14-17-6-8-19(15-24)23(13-17)12-16-4-3-5-16/h7,9,11,16-17,19H,3-6,8,10,12-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: PKTWFZVMHXWLPQ-IEBWSBKVSA-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-(2,4-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2,4-dimethoxyphenyl)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2,4-dimethoxyphenyl)acetyl]-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): -0.7911565
• LogD (pH = 7.4): 0.53829587
• Log P: 2.5784128
• 摩尔折射率: 106.3221 cm^3
• 极化性: 41.69064 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.74
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6