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

• ChemBase编号: 451716
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3oc(nn3)C3CC3)C[C@H](C1)CC2
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H22N6O/c1-6-18-17(19-7-1)23-9-12-2-5-14(10-23)22(8-12)11-15-20-21-16(24-15)13-3-4-13/h1,6-7,12-14H,2-5,8-11H2/t12-,14-/m1/s1
• InChIKey: ONVGPUJNXFYDER-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3444567
• LogD (pH = 7.4): 0.84630543
• Log P: 0.9357113
• 摩尔折射率: 91.6735 cm^3
• 极化性: 33.925407 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.95
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4