(1S,5R)-3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 383440
• 分子式: C14H21N5O2S2
• 平均质量: 355.47884
• 单一同位素质量: 355.11366694
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3sc(nn3)N)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H21N5O2S2/c1-2-5-19-10-4-3-9(12(19)21)6-18(7-10)11(20)8-22-14-17-16-13(15)23-14/h9-10H,2-8H2,1H3,(H2,15,16)/t9-,10+/m0/s1
• InChIKey: YCPFHQQCJLBDCU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.450417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36014017
• LogD (pH = 7.4): 0.36014205
• Log P: 0.3601421
• 摩尔折射率: 92.4602 cm^3
• 极化性: 34.631107 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.9
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5