N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 849485
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H22N4O2/c1-19(2)14-7-16(22)20(18-9-14)10-15(21)17-8-13-6-11-3-4-12(13)5-11/h3-4,7,9,11-13H,5-6,8,10H2,1-2H3,(H,17,21)/t11-,12+,13+/m1/s1
• InChIKey: SSOXOOBKDWKGOS-AGIUHOORSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.321337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.084851876
• LogD (pH = 7.4): -0.0848516
• Log P: -0.08485159
• 摩尔折射率: 86.9109 cm^3
• 极化性: 31.829561 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.37
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5