(1R,5R)-3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 739875
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C22H28N4O2/c1-2-11-25-12-15-3-10-19(25)14-26(13-15)22(27)18-8-4-16(5-9-18)20-23-21(28-24-20)17-6-7-17/h4-5,8-9,15,17,19H,2-3,6-7,10-14H2,1H3/t15-,19-/m1/s1
• InChIKey: JJEHTUWMMHSAGX-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38459468
• LogD (pH = 7.4): 2.091551
• Log P: 3.5589657
• 摩尔折射率: 119.941 cm^3
• 极化性: 41.747704 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.59
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5