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

• ChemBase编号: 363063
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H27N3O4/c1-35-23-13-7-19(8-14-23)17-24-28(34)31-16-15-30(18-25(31)26(32)29-24)27(33)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-14,24-25H,15-18H2,1H3,(H,29,32)/t24-,25+/m0/s1
• InChIKey: LEVITFXOSBNLBR-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(4-phenylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(4-methoxyphenyl)methyl]-8-(4-phenylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(4-biphenylylcarbonyl)-3-(4-methoxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.986022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8678975
• LogD (pH = 7.4): 2.867799
• Log P: 2.867899
• 摩尔折射率: 131.9531 cm^3
• 极化性: 51.906296 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.54
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4