(1S,5R)-3-[(4-chlorophenyl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 354831
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(Cl)cc1)Cc1c(onc1C)C
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H24ClN3O2/c1-13-19(14(2)26-22-13)12-24-18-8-5-16(20(24)25)10-23(11-18)9-15-3-6-17(21)7-4-15/h3-4,6-7,16,18H,5,8-12H2,1-2H3/t16-,18+/m0/s1
• InChIKey: CFHGWKTUYGSEMV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-chlorophenyl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-chlorophenyl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-chlorobenzyl)-6-[(3,5-dimethylisoxazol-4-yl)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): 0.9756796
• LogD (pH = 7.4): 2.4763005
• Log P: 2.696307
• 摩尔折射率: 102.746 cm^3
• 极化性: 39.154552 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.19
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4