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

• ChemBase编号: 752202
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H26N4O2/c1-24-21(27)9-8-20(23-24)22(28)26-13-15-6-7-18(26)14-25(12-15)19-10-16-4-2-3-5-17(16)11-19/h2-5,8-9,15,18-19H,6-7,10-14H2,1H3/t15-,18+/m0/s1
• InChIKey: YERGXHRPMYOBGM-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2490953
• LogD (pH = 7.4): 0.2137918
• Log P: 2.0567777
• 摩尔折射率: 108.9635 cm^3
• 极化性: 41.153057 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2