(1S,5R)-3-[5-(ethylsulfanyl)thiophene-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 744840
• 分子式: C17H24N2O2S2
• 平均质量: 352.51466
• 单一同位素质量: 352.12792002
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(s1)SCC
• InChI: InChI=1S/C17H24N2O2S2/c1-3-9-19-13-6-5-12(16(19)20)10-18(11-13)17(21)14-7-8-15(23-14)22-4-2/h7-8,12-13H,3-6,9-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: GIJDOYHDDRRDAR-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(ethylsulfanyl)thiophene-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(ethylsulfanyl)thiophene-2-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[5-(ethylthio)-2-thienyl]carbonyl}-6-propyl-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): 2.8683624
• LogD (pH = 7.4): 2.868363
• Log P: 2.868363
• 摩尔折射率: 95.3536 cm^3
• 极化性: 36.766678 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: 2.93
• LOG S: -4.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5