(1S,5R)-3-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 672047
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1sc(nn1)OC)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nnc(s1)OC
• InChI: InChI=1S/C14H22N4O2S/c1-3-6-18-11-5-4-10(13(18)19)7-17(8-11)9-12-15-16-14(20-2)21-12/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: UAHOTOZZTNSRJZ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.074750386
• LogD (pH = 7.4): 0.8795615
• Log P: 0.926434
• 摩尔折射率: 82.0127 cm^3
• 极化性: 31.37411 Å^3
• 极化表面积: 58.56 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: 2.17
• LOG S: -3.32
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5