6-{3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 509798
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C[C@@H]([C@H](C1)CCC)N(C)C)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H26N4O2/c1-4-5-12-10-20(11-14(12)19(2)3)16(22)9-7-13-6-8-15(21)18-17-13/h6,8,12,14H,4-5,7,9-11H2,1-3H3,(H,18,21)/t12-,14-/m0/s1
• InChIKey: CNAFZJUXVFTREH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.518053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7226343
• LogD (pH = 7.4): -1.1546648
• Log P: 0.35427737
• 摩尔折射率: 87.1504 cm^3
• 极化性: 33.179024 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.96
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6