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

• ChemBase编号: 685019
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(SC)cccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CSc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H26N2OS/c1-23-18-5-3-2-4-15(18)11-20-12-16-8-9-17(13-20)21(19(16)22)10-14-6-7-14/h2-5,14,16-17H,6-13H2,1H3/t16-,17+/m0/s1
• InChIKey: MEAYMFKGEYKHJX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[2-(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): 0.41848916
• LogD (pH = 7.4): 2.1924
• Log P: 3.0811067
• 摩尔折射率: 96.8463 cm^3
• 极化性: 37.863937 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: 2.96
• LOG S: -4.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5