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

• ChemBase编号: 618312
• 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)CCC)CN(CC1CC1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CC1CC1
• InChI: InChI=1S/C14H23N3O2/c1-2-3-11-14(19)17-7-6-16(8-10-4-5-10)9-12(17)13(18)15-11/h10-12H,2-9H2,1H3,(H,15,18)/t11-,12+/m0/s1
• InChIKey: BHTAVPZUBZCRES-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(cyclopropylmethyl)-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(cyclopropylmethyl)-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(cyclopropylmethyl)-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.487729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7999309
• LogD (pH = 7.4): -0.09253577
• Log P: 0.38861802
• 摩尔折射率: 71.86 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: 0.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2