2-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 320142
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(N1CC[C@H]2[C@H](C1)CCCC2)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H26N4O2/c1-19(2)15-9-16(22)21(18-10-15)12-17(23)20-8-7-13-5-3-4-6-14(13)11-20/h9-10,13-14H,3-8,11-12H2,1-2H3/t13-,14-/m0/s1
• InChIKey: KNLUTCQUHMRLQD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4aS,8aR)-decahydroisoquinolin-2-yl]-2-oxoethyl}-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl}-5-(dimethylamino)pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-yl]-2-oxoethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.613063
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6484884
• LogD (pH = 7.4): 0.6484887
• Log P: 0.6484887
• 摩尔折射率: 90.814 cm^3
• 极化性: 33.910946 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.05
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3