(3S,7S,8aS)-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 576905
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)OC)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1cc(CN[C@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC3=O)C)ccc1OC)CC
• InChI: InChI=1S/C21H32N4O3/c1-5-24(6-2)12-16-9-15(7-8-19(16)28-4)11-22-17-10-18-20(26)23-14(3)21(27)25(18)13-17/h7-9,14,17-18,22H,5-6,10-13H2,1-4H3,(H,23,26)/t14-,17-,18-/m0/s1
• InChIKey: XSPXGRLNACTZSC-WBAXXEDZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-3-methyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-({3-[(diethylamino)methyl]-4-methoxybenzyl}amino)-3-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.069763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2567267
• LogD (pH = 7.4): -1.9452405
• Log P: 0.5994431
• 摩尔折射率: 109.1496 cm^3
• 极化性: 42.635517 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -0.02
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4