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

• ChemBase编号: 673693
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1sc(cc1)CN1CCCCC1)CC2)[C@H](O)C
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C20H30N4O3S/c1-14(25)18-20(27)24-10-9-23(13-17(24)19(26)21-18)12-16-6-5-15(28-16)11-22-7-3-2-4-8-22/h5-6,14,17-18,25H,2-4,7-13H2,1H3,(H,21,26)/t14-,17-,18+/m1/s1
• InChIKey: WKDLRDSLQZFKMT-OLMNPRSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-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-hydroxyethyl]-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-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: 10.669794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4770718
• LogD (pH = 7.4): -0.9825547
• Log P: 0.45463562
• 摩尔折射率: 108.7268 cm^3
• 极化性: 42.38502 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: 0.32
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5