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

• ChemBase编号: 670050
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3oc(nn3)C(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(c1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)19-21-20-18(25-19)11-24-8-15-5-6-16(24)9-23(7-15)10-17-13(3)22-26-14(17)4/h12,15-16H,5-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: ZYCXWAKMGRDNBZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.6555021
• LogD (pH = 7.4): 0.10841719
• Log P: 1.1729914
• 摩尔折射率: 102.1627 cm^3
• 极化性: 38.170536 Å^3
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.61
• LOG S: -2.19
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7