(1S,5R)-6-methyl-3-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 708889
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H22N2OS/c1-17-14-6-5-13(16(17)19)10-18(11-14)9-12-3-7-15(20-2)8-4-12/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: BPWVDGLARXGBNM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[4-(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): -0.25147304
• LogD (pH = 7.4): 1.5200864
• Log P: 2.3005295
• 摩尔折射率: 84.9043 cm^3
• 极化性: 33.063755 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3