(1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 505196
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1sc(cc1)C)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccc3c(c1)CCC3)CN2Cc1ccc(s1)C
• InChI: InChI=1S/C20H22N2OS/c1-13-5-8-18(24-13)12-21-11-17-10-19(21)20(23)22(17)16-7-6-14-3-2-4-15(14)9-16/h5-9,17,19H,2-4,10-12H2,1H3/t17-,19-/m0/s1
• InChIKey: USCRJBORZBXPJP-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2,3-dihydro-1H-inden-5-yl)-5-[(5-methyl-2-thienyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.395208
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8312316
• LogD (pH = 7.4): 4.126441
• Log P: 4.2460546
• 摩尔折射率: 97.2488 cm^3
• 极化性: 37.284378 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3