2-methyl-6-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 651939
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-22-18(25)5-4-17(21-22)19(26)24-12-15-2-3-16(24)13-23(11-15)10-14-6-8-20-9-7-14/h4-9,15-16H,2-3,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: VENQXMWQTWBDKH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridazin-3-one
• 别名: 2-methyl-6-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.130899
• LogD (pH = 7.4): -0.35619888
• Log P: 0.45078853
• 摩尔折射率: 99.0718 cm^3
• 极化性: 37.46314 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.15
• LOG S: -0.81
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3