(1S,5R)-3-[3-(1H-imidazol-2-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 790516
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)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)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C20H24N4O2/c1-2-10-24-17-7-6-16(20(24)26)12-23(13-17)19(25)15-5-3-4-14(11-15)18-21-8-9-22-18/h3-5,8-9,11,16-17H,2,6-7,10,12-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: WZCRFSGEJAQTRM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1H-imidazol-2-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(1H-imidazol-2-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1H-imidazol-2-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.624115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1502273
• LogD (pH = 7.4): 1.7860353
• Log P: 1.8145386
• 摩尔折射率: 109.8035 cm^3
• 极化性: 38.4052 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.15
• LOG S: -2.75
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4