6-{3-[(3aS,6aS)-1-(2-phenylethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 848153
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C[C@H]2N(CC[C@H]2C1)CCc1ccccc1)C(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1C[C@@H]2[C@H](C1)CCN2CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-20-8-6-18(22-23-20)7-9-21(27)25-14-17-11-13-24(19(17)15-25)12-10-16-4-2-1-3-5-16/h1-5,17,19H,6-15H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: WSSKHWCDYCLPEP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3aS,6aS)-1-(2-phenylethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3aS,6aS)-1-(2-phenylethyl)-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[(3aS,6aS)-1-(2-phenylethyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]propyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.885093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.139382
• LogD (pH = 7.4): -0.51765597
• Log P: 1.0287441
• 摩尔折射率: 104.5144 cm^3
• 极化性: 40.360756 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: 0.06
• LOG S: -3.25
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6