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

• ChemBase编号: 540043
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)COc2c(OC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H30N2O3/c1-25-19-7-2-3-8-20(19)26-15-21(24)23-13-17-9-10-18(14-23)22(12-17)11-16-5-4-6-16/h2-3,7-8,16-18H,4-6,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: QOWFHOUASICRPF-QZTJIDSGSA-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-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.564838
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9089425
• LogD (pH = 7.4): 0.5151719
• Log P: 2.4186478
• 摩尔折射率: 101.0991 cm^3
• 极化性: 39.854023 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: 3.05
• LOG S: -4.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6