(1S,5R)-6-(cyclopropylmethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 387491
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccc(SC)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H26N2O2S/c1-25-18-8-4-14(5-9-18)10-19(23)21-12-16-6-7-17(13-21)22(20(16)24)11-15-2-3-15/h4-5,8-9,15-17H,2-3,6-7,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: YZGIOCPOBVZECS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[4-(methylthio)phenyl]acetyl}-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): 2.4178672
• LogD (pH = 7.4): 2.4178677
• Log P: 2.417868
• 摩尔折射率: 101.2268 cm^3
• 极化性: 39.380043 Å^3
• 极化表面积: 40.62 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: 2.54
• LOG S: -3.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5