(3S,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 558833
• 分子式: C21H21ClN4O2S
• 平均质量: 428.93504
• 单一同位素质量: 428.10737461
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C21H21ClN4O2S/c22-19-6-5-14(29-19)11-25-7-8-26-18(12-25)20(27)24-17(21(26)28)9-13-10-23-16-4-2-1-3-15(13)16/h1-6,10,17-18,23H,7-9,11-12H2,(H,24,27)/t17-,18+/m0/s1
• InChIKey: ZIOVBUDRRKIOPA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(5-chlorothiophen-2-yl)methyl]-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-[(5-chloro-2-thienyl)methyl]-3-(1H-indol-3-ylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.468665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1931112
• LogD (pH = 7.4): 2.7865725
• Log P: 2.8034332
• 摩尔折射率: 111.9657 cm^3
• 极化性: 44.76262 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -2.4
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4