(1S,5R)-6-(4-chloro-3-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 589858
• 分子式: C21H21ClF2N2O
• 平均质量: 390.8540464
• 单一同位素质量: 390.13104742
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C21H21ClF2N2O/c22-19-8-4-16(9-20(19)24)21(27)26-12-15-3-7-18(26)13-25(11-15)10-14-1-5-17(23)6-2-14/h1-2,4-6,8-9,15,18H,3,7,10-13H2/t15-,18+/m0/s1
• InChIKey: OGVKTOZDIMYESJ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-3-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-3-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chloro-3-fluorobenzoyl)-3-(4-fluorobenzyl)-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): 1.9961755
• LogD (pH = 7.4): 3.7335818
• Log P: 4.302366
• 摩尔折射率: 102.6515 cm^3
• 极化性: 38.813698 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3