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

• ChemBase编号: 505297
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H](NC2=O)CC(C)C)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H25N3O4S/c1-14(2)12-17-21(26)24-11-10-23(13-18(24)20(25)22-17)29(27,28)19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18H,10-13H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: RVUOQOSEINHURR-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.919462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7209944
• LogD (pH = 7.4): 1.7208796
• Log P: 1.7209959
• 摩尔折射率: 108.938 cm^3
• 极化性: 44.33025 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: 3.6
• LOG S: -1.75
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2