(1S,5R)-3-{4-[(2-fluorophenyl)methoxy]benzoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 706195
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(C(=O)c2ccc(OCc3c(F)cccc3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)OCc1ccccc1F
• InChI: InChI=1S/C22H23FN2O3/c1-24-18-9-6-16(21(24)26)12-25(13-18)22(27)15-7-10-19(11-8-15)28-14-17-4-2-3-5-20(17)23/h2-5,7-8,10-11,16,18H,6,9,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IKVUVDRCNNPWHH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{4-[(2-fluorophenyl)methoxy]benzoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{4-[(2-fluorophenyl)methoxy]benzoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{4-[(2-fluorobenzyl)oxy]benzoyl}-6-methyl-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): 2.7384114
• LogD (pH = 7.4): 2.7384117
• Log P: 2.7384117
• 摩尔折射率: 103.7667 cm^3
• 极化性: 39.430405 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4