(1S,5R)-6-benzyl-3-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 316580
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(nc3)SC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c1-27-20-21-9-16(10-22-20)18(25)23-12-15-7-8-17(13-23)24(19(15)26)11-14-5-3-2-4-6-14/h2-6,9-10,15,17H,7-8,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: WLBKQKFMIDELIJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1368709
• LogD (pH = 7.4): 2.136874
• Log P: 2.136874
• 摩尔折射率: 106.4563 cm^3
• 极化性: 40.3797 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.0
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4