(1R,5S)-6-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 347685
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(nc(on1)CN1[C@@H]2C[C@H](C1)CCC2)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C22H29N3O/c1-16-7-9-18(10-8-16)22(11-2-3-12-22)21-23-20(26-24-21)15-25-14-17-5-4-6-19(25)13-17/h7-10,17,19H,2-6,11-15H2,1H3/t17-,19+/m1/s1
• InChIKey: ZMEBOMJWFWNXFC-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1924345
• LogD (pH = 7.4): 4.9083242
• Log P: 5.3957906
• 摩尔折射率: 115.0542 cm^3
• 极化性: 39.99023 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.27
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4