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

• ChemBase编号: 758670
• 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(C[C@H]1CC2)Cc1cc(c(cc1)F)Cl)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H22ClFN2O/c19-16-7-13(3-6-17(16)20)8-21-10-14-4-5-15(11-21)22(18(14)23)9-12-1-2-12/h3,6-7,12,14-15H,1-2,4-5,8-11H2/t14-,15+/m0/s1
• InChIKey: KDIQZOSICQPQSV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chloro-4-fluorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-chloro-4-fluorophenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-4-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): 1.7236612
• LogD (pH = 7.4): 3.0637403
• Log P: 3.1996362
• 摩尔折射率: 89.1086 cm^3
• 极化性: 34.545918 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: 3.23
• LOG S: -4.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4