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

• ChemBase编号: 729682
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(onc1CSC)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CSCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5OS/c1-25-13-17-20-18(24-21-17)12-22-8-14-5-6-16(11-22)23(9-14)10-15-4-2-3-7-19-15/h2-4,7,14,16H,5-6,8-13H2,1H3/t14-,16+/m0/s1
• InChIKey: XXYSEMROEVRXBE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-(2-pyridinylmethyl)-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): -0.12907755
• LogD (pH = 7.4): 1.6037217
• Log P: 2.0018623
• 摩尔折射率: 101.4534 cm^3
• 极化性: 39.043118 Å^3
• 极化表面积: 58.29 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: 1.1
• LOG S: -0.45
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6