(3S,9aR)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 636508
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C20H29N3O4/c1-4-5-16-20(25)23-9-8-22(12-17(23)19(24)21-16)11-14-6-7-18(27-3)15(10-14)13-26-2/h6-7,10,16-17H,4-5,8-9,11-13H2,1-3H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: MRQVDOUHIWAQOF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.024044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0093092555
• LogD (pH = 7.4): 0.99653006
• Log P: 1.0506194
• 摩尔折射率: 102.5609 cm^3
• 极化性: 39.973305 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -0.41
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3