(1S,5R)-3-[2-(5-acetylthiophen-3-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 454867
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(sc3)C(=O)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H24N2O3S/c1-3-6-20-15-5-4-14(18(20)23)9-19(10-15)17(22)8-13-7-16(12(2)21)24-11-13/h7,11,14-15H,3-6,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZMUCNMUHJDOAJE-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3589323
• LogD (pH = 7.4): 1.3589326
• Log P: 1.3589326
• 摩尔折射率: 93.0912 cm^3
• 极化性: 35.830116 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.81
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5