(1R,5R)-3-(3-chloro-2-fluorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 492400
• 分子式: C19H24ClFN2O
• 平均质量: 350.8580632
• 单一同位素质量: 350.1561193
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)F)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccc(c1F)Cl)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H24ClFN2O/c20-17-6-2-5-16(18(17)21)19(24)23-11-14-7-8-15(12-23)22(10-14)9-13-3-1-4-13/h2,5-6,13-15H,1,3-4,7-12H2/t14-,15-/m1/s1
• InChIKey: DJUZVZUFMPHEGM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-chloro-2-fluorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-chloro-2-fluorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-chloro-2-fluorobenzoyl)-6-(cyclobutylmethyl)-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): 0.42002365
• LogD (pH = 7.4): 1.9729463
• Log P: 3.6603365
• 摩尔折射率: 94.3655 cm^3
• 极化性: 36.174843 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: 3.14
• LOG S: -4.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3