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

• ChemBase编号: 730586
• 分子式: C18H18ClN5O3
• 平均质量: 387.82022
• 单一同位素质量: 387.10981714
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClN5O3/c19-12-3-1-2-11(6-12)17(26)23-4-5-24-15(9-23)16(25)22-14(18(24)27)7-13-8-20-10-21-13/h1-3,6,8,10,14-15H,4-5,7,9H2,(H,20,21)(H,22,25)/t14-,15+/m0/s1
• InChIKey: BMFZDIPHENMIDY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(3-chlorobenzoyl)-3-(1H-imidazol-4-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(3-chlorobenzoyl)-3-(1H-imidazol-4-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S*,9aR*)-8-(3-chlorobenzoyl)-3-(1H-imidazol-4-ylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.089858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88858116
• LogD (pH = 7.4): -0.15741806
• Log P: -0.10625709
• 摩尔折射率: 97.5355 cm^3
• 极化性: 37.2506 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -1.69
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3