(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 605367
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H26N2O2S/c1-14(2)10-11-22-16-9-8-15(19(22)23)12-21(13-16)20(24)17-6-4-5-7-18(17)25-3/h4-7,10,15-16H,8-9,11-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: AAFKKLIKFLCFCO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[2-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0183709
• LogD (pH = 7.4): 3.018371
• Log P: 3.018371
• 摩尔折射率: 104.3516 cm^3
• 极化性: 39.65596 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4