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

• ChemBase编号: 822821
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(c(cc1)OC)CN(CC)CC)C(C)C
• Canonical SMILES: CCN(Cc1cc(CN[C@H]2C[C@@H]3N(C2)C(=O)[C@@H](NC3=O)C(C)C)ccc1OC)CC
• InChI: InChI=1S/C23H36N4O3/c1-6-26(7-2)13-17-10-16(8-9-20(17)30-5)12-24-18-11-19-22(28)25-21(15(3)4)23(29)27(19)14-18/h8-10,15,18-19,21,24H,6-7,11-14H2,1-5H3,(H,25,28)/t18-,19-,21-/m0/s1
• InChIKey: CXEQMXRPGNUZTD-ZJOUEHCJSA-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-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-[({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)amino]-3-isopropyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-({3-[(diethylamino)methyl]-4-methoxybenzyl}amino)-3-isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 11.109008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.369261
• LogD (pH = 7.4): -1.0577735
• Log P: 1.4869384
• 摩尔折射率: 118.1452 cm^3
• 极化性: 46.316296 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: 2.75
• LOG S: -0.95
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4