(1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 482735
• 分子式: C22H17N3O4
• 平均质量: 387.38808
• 单一同位素质量: 387.12190604
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc2c(OCO2)cc1)C(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C1N([C@H]2C[C@@H]1N(C2)C(=O)c1ccc2c(n1)cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H17N3O4/c26-21(17-7-5-13-3-1-2-4-16(13)23-17)24-11-15-9-18(24)22(27)25(15)14-6-8-19-20(10-14)29-12-28-19/h1-8,10,15,18H,9,11-12H2/t15-,18-/m0/s1
• InChIKey: OHNUQVBTLVXBBT-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(1,3-benzodioxol-5-yl)-5-(2-quinolinylcarbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.153002
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2029572
• LogD (pH = 7.4): 2.202961
• Log P: 2.2029612
• 摩尔折射率: 102.0667 cm^3
• 极化性: 40.788006 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.03
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 2