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

• ChemBase编号: 757556
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nnc(o1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C21H28N4O2/c1-26-19-8-3-15(4-9-19)10-24-11-16-2-7-18(13-24)25(12-16)14-20-22-23-21(27-20)17-5-6-17/h3-4,8-9,16-18H,2,5-7,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: AHQUFWXOJUGYBM-FUHWJXTLSA-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-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-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): -0.88378125
• LogD (pH = 7.4): 1.0009388
• Log P: 1.8561172
• 摩尔折射率: 105.6405 cm^3
• 极化性: 40.429794 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: 1.84
• LOG S: -2.45
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6