(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 653818
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(noc1CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)21-22-20(27-23-21)14-25-12-17-4-7-18(25)13-24(11-17)10-16-5-8-19(26-3)9-6-16/h5-6,8-9,15,17-18H,4,7,10-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: FIFRTUVEZRSLKV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77291864
• LogD (pH = 7.4): 2.6652172
• Log P: 3.5143414
• 摩尔折射率: 107.3169 cm^3
• 极化性: 41.15711 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.24
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6