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

• ChemBase编号: 721212
• 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)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C20H23N3O4S/c1-13(2)18-20(25)23-11-10-22(12-16(23)19(24)21-18)28(26,27)17-9-5-7-14-6-3-4-8-15(14)17/h3-9,13,16,18H,10-12H2,1-2H3,(H,21,24)/t16-,18-/m1/s1
• InChIKey: FIXWQJCAOBKSTM-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.835341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3543792
• LogD (pH = 7.4): 1.3542397
• Log P: 1.354381
• 摩尔折射率: 104.26 cm^3
• 极化性: 42.491505 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: -1.07
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1