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

• ChemBase编号: 319926
• 分子式: C18H21N5O4S
• 平均质量: 403.45544
• 单一同位素质量: 403.13142518
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)Cc2nc[nH]c2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1nc[nH]c1
• InChI: InChI=1S/C18H21N5O4S/c1-12-2-4-14(5-3-12)28(26,27)22-6-7-23-16(10-22)17(24)21-15(18(23)25)8-13-9-19-11-20-13/h2-5,9,11,15-16H,6-8,10H2,1H3,(H,19,20)(H,21,24)/t15-,16+/m0/s1
• InChIKey: ATUXRTUEUXWGNM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(4-methylbenzenesulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(4-methylbenzenesulfonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S*,9aR*)-3-(1H-imidazol-4-ylmethyl)-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: 10.361124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2238047
• LogD (pH = 7.4): -0.49223536
• Log P: -0.4414899
• 摩尔折射率: 100.8514 cm^3
• 极化性: 39.57042 Å^3
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.12
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 3