(1R,5R)-3-[3-(1H-imidazol-2-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 677409
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C20H26N4O/c1-2-10-23-12-15-6-7-18(23)14-24(13-15)20(25)17-5-3-4-16(11-17)19-21-8-9-22-19/h3-5,8-9,11,15,18H,2,6-7,10,12-14H2,1H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: FBWODYJRYZZCII-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2880763
• LogD (pH = 7.4): 0.9757216
• Log P: 2.4740746
• 摩尔折射率: 110.1303 cm^3
• 极化性: 38.730133 Å^3
• 极化表面积: 52.23 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: 2.14
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4