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

• ChemBase编号: 840492
• 分子式: C18H22ClFN2O
• 平均质量: 336.8314832
• 单一同位素质量: 336.14046923
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H22ClFN2O/c19-16-7-14(4-6-17(16)20)18(23)22-10-13-3-5-15(11-22)21(9-13)8-12-1-2-12/h4,6-7,12-13,15H,1-3,5,8-11H2/t13-,15-/m1/s1
• InChIKey: DCENXKJMPDQJCN-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-chloro-4-fluorobenzoyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-chloro-4-fluorobenzoyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-chloro-4-fluorobenzoyl)-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): 0.020787649
• LogD (pH = 7.4): 1.6196393
• Log P: 3.2157679
• 摩尔折射率: 89.7645 cm^3
• 极化性: 34.338985 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: 3.17
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3