(1R,5R)-3-benzoyl-6-{[3-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 317470
• 分子式: C22H26N2OS
• 平均质量: 366.51964
• 单一同位素质量: 366.17658446
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2OS/c1-26-21-9-5-6-17(12-21)13-23-14-18-10-11-20(23)16-24(15-18)22(25)19-7-3-2-4-8-19/h2-9,12,18,20H,10-11,13-16H2,1H3/t18-,20-/m1/s1
• InChIKey: HTOMRHITLWIHBJ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-{[3-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-{[3-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-[3-(methylthio)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6530498
• LogD (pH = 7.4): 3.4061196
• Log P: 4.0411344
• 摩尔折射率: 110.1728 cm^3
• 极化性: 42.45841 Å^3
• 极化表面积: 23.55 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: 3.11
• LOG S: -4.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4