5-(dimethylamino)-2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 618189
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-16(2)12-7-13(19)18(15-8-12)9-14(20)17-6-4-5-11(17)10-21-3/h7-8,11H,4-6,9-10H2,1-3H3/t11-/m0/s1
• InChIKey: ZVPYPMITFWCOEI-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.56097
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86069196
• LogD (pH = 7.4): -0.8606917
• Log P: -0.8606917
• 摩尔折射率: 80.5067 cm^3
• 极化性: 29.850588 Å^3
• 极化表面积: 65.45 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: -0.72
• LOG S: -2.04
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5