N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 337734
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(c(=O)[nH]c(cc1)CN1[C@@H]2CC[C@H]1CNCC2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1[C@H]2CCNC[C@@H]1CC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N4O4/c27-21(24-10-14-1-6-19-20(9-14)30-13-29-19)18-5-2-15(25-22(18)28)12-26-16-3-4-17(26)11-23-8-7-16/h1-2,5-6,9,16-17,23H,3-4,7-8,10-13H2,(H,24,27)(H,25,28)/t16-,17+/m1/s1
• InChIKey: HVVGGGHTHULQDZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylmethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.462779
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.104433
• LogD (pH = 7.4): -2.3704758
• Log P: -0.2571455
• 摩尔折射率: 112.8098 cm^3
• 极化性: 43.231533 Å^3
• 极化表面积: 91.93 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: 6
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.8
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5