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

• ChemBase编号: 789820
• 分子式: C19H24ClFN2O
• 平均质量: 350.8580632
• 单一同位素质量: 350.1561193
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H24ClFN2O/c20-17-2-1-3-18(21)16(17)8-19(24)23-11-14-6-7-15(12-23)22(10-14)9-13-4-5-13/h1-3,13-15H,4-12H2/t14-,15-/m1/s1
• InChIKey: QZIOTLDVIYPCFY-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.08217737
• LogD (pH = 7.4): 1.4230561
• Log P: 3.1959333
• 摩尔折射率: 93.8159 cm^3
• 极化性: 36.361526 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4