(1S,5R)-6-(2-methoxyethyl)-3-(5-propylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 596763
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)cc(sc1)CCC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1csc(c1)CCC
• InChI: InChI=1S/C18H26N2O3S/c1-3-4-16-9-14(12-24-16)17(21)19-10-13-5-6-15(11-19)20(18(13)22)7-8-23-2/h9,12-13,15H,3-8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: LSUMOIFSJUMSST-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(5-propylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(5-propylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(5-propyl-3-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2973723
• LogD (pH = 7.4): 2.2973726
• Log P: 2.2973726
• 摩尔折射率: 94.8051 cm^3
• 极化性: 36.171474 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6