(1S,5R)-3-[(4-chloro-2-fluorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 347913
• 分子式: C18H22ClFN2O
• 平均质量: 336.8314832
• 单一同位素质量: 336.14046923
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc(cc3)Cl)F)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Clc1ccc(c(c1)F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C18H22ClFN2O/c19-15-5-3-13(17(20)7-15)9-21-10-14-4-6-16(11-21)22(18(14)23)8-12-1-2-12/h3,5,7,12,14,16H,1-2,4,6,8-11H2/t14-,16+/m0/s1
• InChIKey: LSBOVDCLOJHBQS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-chloro-2-fluorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-chloro-2-fluorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-chloro-2-fluorobenzyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9309956
• LogD (pH = 7.4): 3.1124525
• Log P: 3.1996362
• 摩尔折射率: 89.1086 cm^3
• 极化性: 34.522205 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: 2.68
• LOG S: -3.94
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4