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

• ChemBase编号: 758095
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CO)C)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)CO)C
• InChI: InChI=1S/C19H27N3O5/c1-20-16(11-23)19(25)22-7-6-21(10-15(22)18(20)24)9-13-4-5-17(27-3)14(8-13)12-26-2/h4-5,8,15-16,23H,6-7,9-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: DVCKVWGJWDQCPU-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8672888
• LogD (pH = 7.4): -0.8030011
• Log P: -0.7397056
• 摩尔折射率: 99.8763 cm^3
• 极化性: 38.7865 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: 1.47
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 4