(3S,9aR)-8-(naphthalene-2-sulfonyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 459114
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)C(C)C)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3O4S/c1-13(2)18-20(25)23-10-9-22(12-17(23)19(24)21-18)28(26,27)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,13,17-18H,9-10,12H2,1-2H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: WDWYCESJGPHXRK-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.730948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3543787
• LogD (pH = 7.4): 1.3542014
• Log P: 1.354381
• 摩尔折射率: 104.26 cm^3
• 极化性: 42.487354 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -1.7
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1