(1S,6R)-3-[(2-chloro-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 780787
• 分子式: C14H16ClFN2O
• 平均质量: 282.7410432
• 单一同位素质量: 282.09351904
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C14H16ClFN2O/c15-13-5-10(16)2-1-9(13)7-18-8-12-4-3-11(17-12)6-14(18)19/h1-2,5,11-12,17H,3-4,6-8H2/t11-,12+/m1/s1
• InChIKey: JMFYCBSLOZCCPG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(2-chloro-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[(2-chloro-4-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-(2-chloro-4-fluorobenzyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2379384
• LogD (pH = 7.4): -0.6442129
• Log P: 1.9875535
• 摩尔折射率: 71.6392 cm^3
• 极化性: 27.914 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.59
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2