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

• ChemBase编号: 543785
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nnc(o1)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C22H30N4O/c1-2-5-17(6-3-1)7-4-12-25-13-18-8-11-20(15-25)26(14-18)16-21-23-24-22(27-21)19-9-10-19/h1-3,5-6,18-20H,4,7-16H2/t18-,20+/m0/s1
• InChIKey: BLMZTJDDDFISBH-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.59189594
• Log P: 2.7470183
• 摩尔折射率: 108.5333 cm^3
• 极化性: 41.52321 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.65887874

Provided by Chembridge

• Log P: 2.95
• LOG S: -3.38
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0