(3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 338625
• 分子式: C27H36N4O3S
• 平均质量: 496.66474
• 单一同位素质量: 496.25081203
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1sc(cc1)CN1CCCCC1)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C27H36N4O3S/c1-20(34-19-21-8-4-2-5-9-21)25-27(33)31-15-14-30(18-24(31)26(32)28-25)17-23-11-10-22(35-23)16-29-12-6-3-7-13-29/h2,4-5,8-11,20,24-25H,3,6-7,12-19H2,1H3,(H,28,32)/t20-,24-,25+/m1/s1
• InChIKey: YZAOANZWYBSOLN-ZPZUNKDASA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.792344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1096401
• LogD (pH = 7.4): 1.3849643
• Log P: 2.8435073
• 摩尔折射率: 138.0906 cm^3
• 极化性: 53.85529 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 4.21
• LOG S: -1.62
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8