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

• ChemBase编号: 648102
• 分子式: C17H21ClF2N2O2
• 平均质量: 358.8106464
• 单一同位素质量: 358.12596204
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(c(c(cc1)F)Cl)F)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C17H21ClF2N2O2/c1-24-7-6-22-13-4-2-12(17(22)23)9-21(10-13)8-11-3-5-14(19)15(18)16(11)20/h3,5,12-13H,2,4,6-10H2,1H3/t12-,13+/m0/s1
• InChIKey: MSFTUFLLCVINHA-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40453577
• LogD (pH = 7.4): 2.0871484
• Log P: 2.5147853
• 摩尔折射率: 88.4265 cm^3
• 极化性: 33.932842 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5