(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 539713
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-2-9-20-15-8-5-13(17(20)22)10-19(11-15)16(21)12-3-6-14(18)7-4-12/h3-4,6-7,13,15H,2,5,8-11H2,1H3/t13-,15+/m0/s1
• InChIKey: FBILEKYHRACDCE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-chlorobenzoyl)-6-propyl-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): 2.5122826
• LogD (pH = 7.4): 2.512283
• Log P: 2.512283
• 摩尔折射率: 86.5519 cm^3
• 极化性: 33.217796 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3