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

• ChemBase编号: 841468
• 分子式: C20H28N2OS
• 平均质量: 344.51412
• 单一同位素质量: 344.19223453
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(SC)ccc1)CC=C(C)C
• Canonical SMILES: CSc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H28N2OS/c1-15(2)9-10-22-18-8-7-17(20(22)23)13-21(14-18)12-16-5-4-6-19(11-16)24-3/h4-6,9,11,17-18H,7-8,10,12-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: UUACLURXLIVWDE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[3-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{[3-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(methylthio)benzyl]-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): 1.1196312
• LogD (pH = 7.4): 2.8905733
• Log P: 3.6617756
• 摩尔折射率: 104.0225 cm^3
• 极化性: 40.203922 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5