2-methyl-6-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 489056
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-24-21(27)12-11-20(23-24)22(28)26-15-18-9-10-19(26)16-25(14-18)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,11-12,18-19H,5,8-10,13-16H2,1H3/t18-,19+/m0/s1
• InChIKey: ILXIETQKCXDYDZ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.876076
• LogD (pH = 7.4): 0.62963897
• Log P: 2.4016907
• 摩尔折射率: 110.5847 cm^3
• 极化性: 41.96021 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.13
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5