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

• ChemBase编号: 716124
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(Cc1n(c3nccs3)ccc1)C2)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccc3c(c1)CCC3)CN2Cc1cccn1c1nccs1
• InChI: InChI=1S/C22H22N4OS/c27-21-20-12-19(26(21)17-7-6-15-3-1-4-16(15)11-17)14-24(20)13-18-5-2-9-25(18)22-23-8-10-28-22/h2,5-11,19-20H,1,3-4,12-14H2/t19-,20-/m0/s1
• InChIKey: YPGJXAROMNBLMA-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2,3-dihydro-1H-inden-5-yl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-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-{[1-(1,3-thiazol-2-yl)pyrrol-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-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.394642
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3076804
• LogD (pH = 7.4): 3.8956606
• Log P: 3.9118752
• 摩尔折射率: 119.6142 cm^3
• 极化性: 41.961033 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4