(1S,5R)-6-(cyclobutylmethyl)-3-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 723604
• 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)c3ccc(SC)cc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N2O2S/c1-25-18-9-6-15(7-10-18)19(23)21-12-16-5-8-17(13-21)22(20(16)24)11-14-3-2-4-14/h6-7,9-10,14,16-17H,2-5,8,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: KLZGDLSZWCYFGJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[4-(methylthio)benzoyl]-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): 2.8822703
• LogD (pH = 7.4): 2.882271
• Log P: 2.882271
• 摩尔折射率: 101.7764 cm^3
• 极化性: 39.16584 Å^3
• 极化表面积: 40.62 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: 2.46
• LOG S: -3.92
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4