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

• ChemBase编号: 487011
• 分子式: C15H19N5O2S2
• 平均质量: 365.47366
• 单一同位素质量: 365.09801687
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(nn1)OC)Cc1ncsc1
• Canonical SMILES: COc1nnc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H19N5O2S2/c1-22-15-18-17-13(24-15)7-19-4-10-2-3-12(6-19)20(14(10)21)5-11-8-23-9-16-11/h8-10,12H,2-7H2,1H3/t10-,12+/m0/s1
• InChIKey: GIWVQDSJQFENMF-CMPLNLGQSA-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-(1,3-thiazol-4-ylmethyl)-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-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.20793727
• LogD (pH = 7.4): 0.5063355
• Log P: 0.5118414
• 摩尔折射率: 92.0389 cm^3
• 极化性: 35.12963 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.74
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5