(1S,5R)-3-(1H-indole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 752502
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3[nH]c4c(c3)cccc4)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1cscn1)CN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O2S/c25-19-14-5-6-16(24(19)9-15-11-27-12-21-15)10-23(8-14)20(26)18-7-13-3-1-2-4-17(13)22-18/h1-4,7,11-12,14,16,22H,5-6,8-10H2/t14-,16+/m0/s1
• InChIKey: GOBKMJSCUAGQHV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-indole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1H-indole-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-indol-2-ylcarbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.326938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5122652
• LogD (pH = 7.4): 1.5124025
• Log P: 1.5124089
• 摩尔折射率: 102.7373 cm^3
• 极化性: 40.224186 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.96
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3