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

• ChemBase编号: 560522
• 分子式: C20H26ClN3O4S
• 平均质量: 439.95614
• 单一同位素质量: 439.13325501
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CC2CCCCC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O4S/c21-15-6-8-16(9-7-15)29(27,28)23-10-11-24-18(13-23)19(25)22-17(20(24)26)12-14-4-2-1-3-5-14/h6-9,14,17-18H,1-5,10-13H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: WPGXDJBTVXDOMA-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.196014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2055361
• LogD (pH = 7.4): 2.2049289
• Log P: 2.2055438
• 摩尔折射率: 109.2934 cm^3
• 极化性: 43.58452 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -2.63
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3