6-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 594457
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C16H26N4O4/c1-18(6-7-24-3)8-12-9-20(10-13(12)11-21)16(23)14-4-5-15(22)19(2)17-14/h4-5,12-13,21H,6-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: KQFDXXTWYNMFNK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6341734
• LogD (pH = 7.4): -3.0126505
• Log P: -1.4659475
• 摩尔折射率: 91.6589 cm^3
• 极化性: 34.546913 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -3.71
• LOG S: 0.19
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7