6-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 851779
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H27N5O3/c1-20-5-2-6-21(8-7-20)9-13-10-22(11-14(13)12-23)17(25)15-3-4-16(24)19-18-15/h3-4,13-14,23H,2,5-12H2,1H3,(H,19,24)/t13-,14-/m1/s1
• InChIKey: OAZXFLTZCSCDQC-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.921387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.380174
• LogD (pH = 7.4): -3.8426
• Log P: -2.2401774
• 摩尔折射率: 96.6342 cm^3
• 极化性: 36.467236 Å^3
• 极化表面积: 88.48 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: 6
• 质子供体: 2
• Log P: -2.52
• LOG S: -0.91
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4