(1S,5R)-6-methyl-3-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 858320
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3nc4c([nH]3)ccc(c4)C)C[C@@H]1CC2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-3-6-14-15(7-11)20-18(19-14)25-10-16(23)22-8-12-4-5-13(9-22)21(2)17(12)24/h3,6-7,12-13H,4-5,8-10H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: KORCQNZBUYEYIH-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.663235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5987605
• LogD (pH = 7.4): 1.6492243
• Log P: 1.6501212
• 摩尔折射率: 97.6344 cm^3
• 极化性: 38.84813 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.78
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3