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

• ChemBase编号: 488571
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C15H24N4O4/c1-18(5-6-23-2)7-11-8-19(9-12(11)10-20)15(22)13-3-4-14(21)17-16-13/h3-4,11-12,20H,5-10H2,1-2H3,(H,17,21)/t11-,12-/m1/s1
• InChIKey: BDELJOQPCCBAGF-VXGBXAGGSA-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]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2H-pyridazin-3-one
• 别名: 6-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 9.766406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.856038
• LogD (pH = 7.4): -3.2348843
• Log P: -2.0275347
• 摩尔折射率: 86.7622 cm^3
• 极化性: 32.716682 Å^3
• 极化表面积: 94.47 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: 2
• Log P: -3.47
• LOG S: 0.09
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7