N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-ylmethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 460414
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(c(=O)[nH]c(cc1)CN1[C@H]2CC[C@@H]1CNC2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1[C@@H]2CNC[C@H]1CC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O4/c26-20(23-8-13-1-6-18-19(7-13)29-12-28-18)17-5-2-14(24-21(17)27)11-25-15-3-4-16(25)10-22-9-15/h1-2,5-7,15-16,22H,3-4,8-12H2,(H,23,26)(H,24,27)/t15-,16+
• InChIKey: IYQGJWOIELZZMU-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-ylmethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-ylmethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylmethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234244
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.960105
• LogD (pH = 7.4): -1.740982
• Log P: -0.063285805
• 摩尔折射率: 107.9444 cm^3
• 极化性: 41.39477 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: 0.0
• LOG S: -3.4
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5