N-benzyl-1-methyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 319492
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N([C@@H]1C[C@H]2N([C@@H](C1)CC2)C)Cc1ccccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)N(C(=O)c1ccc(=O)n(n1)C)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-23-16-8-9-17(23)13-18(12-16)25(14-15-6-4-3-5-7-15)21(27)19-10-11-20(26)24(2)22-19/h3-7,10-11,16-18H,8-9,12-14H2,1-2H3/t16-,17+,18+
• InChIKey: NXMQQDHOIFHCBE-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-N-[(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-6-oxopyridazine-3-carboxamide
• 别名: N-benzyl-1-methyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4662833
• LogD (pH = 7.4): 0.0504848
• Log P: 1.803393
• 摩尔折射率: 105.6897 cm^3
• 极化性: 40.192432 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.88
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4