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

• ChemBase编号: 689027
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c(nns1)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1snnc1C
• InChI: InChI=1S/C19H26N4OS/c1-14-19(25-21-20-14)13-23-11-16-3-6-17(23)12-22(10-16)9-15-4-7-18(24-2)8-5-15/h4-5,7-8,16-17H,3,6,9-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CGMNIVLASGEFPP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-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): -0.28875905
• LogD (pH = 7.4): 1.7781924
• Log P: 2.7511973
• 摩尔折射率: 102.2216 cm^3
• 极化性: 39.28988 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.96
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5