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

• ChemBase编号: 695800
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)cc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-23-10-13-2-9-17(23)12-24(11-13)20(25)16-7-3-14(4-8-16)18-21-19(26-22-18)15-5-6-15/h3-4,7-8,13,15,17H,2,5-6,9-12H2,1H3/t13-,17-/m1/s1
• InChIKey: ULTODYBZZBZMLC-CXAGYDPISA-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-methyl-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-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-6-methyl-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): -0.013660328
• LogD (pH = 7.4): 1.778021
• Log P: 2.7159727
• 摩尔折射率: 110.6684 cm^3
• 极化性: 38.06735 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3