6-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 822966
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C15H22N4O3/c20-10-12-9-19(8-11(12)7-18-5-1-2-6-18)15(22)13-3-4-14(21)17-16-13/h3-4,11-12,20H,1-2,5-10H2,(H,17,21)/t11-,12-/m1/s1
• InChIKey: AFSPDJUJLICJQD-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-pyridazin-3-one
• 别名: 6-{[(3R*,4R*)-3-(hydroxymethyl)-4-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 9.902539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6107473
• LogD (pH = 7.4): -3.2947662
• Log P: -1.7309107
• 摩尔折射率: 83.2597 cm^3
• 极化性: 31.271738 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.08
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4