(1S,5R)-6-(cyclobutylmethyl)-3-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 582235
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSc3ncccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)CSc1ccccn1
• InChI: InChI=1S/C19H25N3O2S/c23-18(13-25-17-6-1-2-9-20-17)21-11-15-7-8-16(12-21)22(19(15)24)10-14-4-3-5-14/h1-2,6,9,14-16H,3-5,7-8,10-13H2/t15-,16+/m0/s1
• InChIKey: XLHYFDIZLDQNJD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(pyridin-2-ylsulfanyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(pyridin-2-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.768028
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7652748
• LogD (pH = 7.4): 1.7680867
• Log P: 1.7681227
• 摩尔折射率: 98.909 cm^3
• 极化性: 38.51169 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5