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

• ChemBase编号: 577619
• 分子式: C18H22ClFN2O4
• 平均质量: 384.8296832
• 单一同位素质量: 384.12521309
• SMILES: C1(=O)N([C@H]2CN(C(=O)COc3cc(c(cc3)F)Cl)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H22ClFN2O4/c1-25-7-6-22-13-3-2-12(18(22)24)9-21(10-13)17(23)11-26-14-4-5-16(20)15(19)8-14/h4-5,8,12-13H,2-3,6-7,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: YPUSKUGNZPXWER-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.565016
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3914081
• LogD (pH = 7.4): 1.3914082
• Log P: 1.3914082
• 摩尔折射率: 93.8308 cm^3
• 极化性: 36.474617 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.59
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6