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

• ChemBase编号: 726239
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(CC1CC1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)CC1CC1
• InChI: InChI=1S/C14H23N3O2/c1-9(2)12-14(19)17-6-5-16(7-10-3-4-10)8-11(17)13(18)15-12/h9-12H,3-8H2,1-2H3,(H,15,18)/t11-,12-/m1/s1
• InChIKey: BYVBAYDVZCSNDW-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.451449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8795261
• LogD (pH = 7.4): -0.17213605
• Log P: 0.3090222
• 摩尔折射率: 71.7306 cm^3
• 极化性: 28.289988 Å^3
• 极化表面积: 52.65 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: 1.64
• LOG S: 0.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2