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

• ChemBase编号: 524584
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(C(=O)COc2c(Cl)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)COc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O2/c20-17-3-1-2-4-18(17)24-13-19(23)22-11-15-7-8-16(12-22)21(10-15)9-14-5-6-14/h1-4,14-16H,5-13H2/t15-,16-/m1/s1
• InChIKey: TWIRDZBAMTUWBU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2-chlorophenoxy)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.566832
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5098086
• LogD (pH = 7.4): 1.0370196
• Log P: 2.735795
• 摩尔折射率: 94.8397 cm^3
• 极化性: 37.382843 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: 3.21
• LOG S: -4.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5