(1S,4S)-5-[3-(2-methoxyphenyl)propanoyl]-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 383077
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)CCc1c(OC)cccc1)c1cc2nc(sc2cc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C23H23N3O3S/c1-14-24-18-11-16(8-9-21(18)30-14)26-17-12-19(23(26)28)25(13-17)22(27)10-7-15-5-3-4-6-20(15)29-2/h3-6,8-9,11,17,19H,7,10,12-13H2,1-2H3/t17-,19-/m0/s1
• InChIKey: ONQXHVGUQHUEQF-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-[3-(2-methoxyphenyl)propanoyl]-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-[3-(2-methoxyphenyl)propanoyl]-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[3-(2-methoxyphenyl)propanoyl]-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.161733
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5655468
• LogD (pH = 7.4): 2.5665631
• Log P: 2.5665762
• 摩尔折射率: 113.3775 cm^3
• 极化性: 45.16932 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.38
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4