(3R,7S,8aS)-7-[({3-[2-(dimethylamino)ethoxy]phenyl}methyl)amino]-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 632203
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(OCCN(C)C)ccc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc(c1)OCCN(C)C)C
• InChI: InChI=1S/C22H34N4O3/c1-15(2)10-19-22(28)26-14-17(12-20(26)21(27)24-19)23-13-16-6-5-7-18(11-16)29-9-8-25(3)4/h5-7,11,15,17,19-20,23H,8-10,12-14H2,1-4H3,(H,24,27)/t17-,19+,20-/m0/s1
• InChIKey: YZDNKFUOXWJVBY-SXLOBPIMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,7S,8aS)-7-[({3-[2-(dimethylamino)ethoxy]phenyl}methyl)amino]-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,7S,8aS)-7-[({3-[2-(dimethylamino)ethoxy]phenyl}methyl)amino]-3-(2-methylpropyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3R,7S,8aS)-7-({3-[2-(dimethylamino)ethoxy]benzyl}amino)-3-isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.176773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.783859
• LogD (pH = 7.4): -1.5074003
• Log P: 1.2171851
• 摩尔折射率: 112.8024 cm^3
• 极化性: 44.480118 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -0.26
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7