(3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(4-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 778914
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)[C@H](O)C)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H21N3O5S/c1-10-3-5-12(6-4-10)25(23,24)18-7-8-19-13(9-18)15(21)17-14(11(2)20)16(19)22/h3-6,11,13-14,20H,7-9H2,1-2H3,(H,17,21)/t11-,13-,14+/m1/s1
• InChIKey: BZHYNHPNFOTMEK-BNOWGMLFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(4-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-(4-methylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1R)-1-hydroxyethyl]-8-[(4-methylphenyl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.160014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.639513
• LogD (pH = 7.4): -0.6401726
• Log P: -0.6395046
• 摩尔折射率: 89.8179 cm^3
• 极化性: 35.645977 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -0.53
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2