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

• ChemBase编号: 337863
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O3/c1-14(2)12-18-22(28)25-11-10-24(13-19(25)20(26)23-18)21(27)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,14,18-19H,10-13H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
• InChIKey: QMCQSNNFXKYYQK-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.28167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9656047
• LogD (pH = 7.4): 1.9655548
• Log P: 1.9656054
• 摩尔折射率: 105.8585 cm^3
• 极化性: 41.88 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.4
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2