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

• ChemBase编号: 464295
• 分子式: C23H23ClN4O2
• 平均质量: 422.90732
• 单一同位素质量: 422.15095368
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H23ClN4O2/c24-17-7-5-15(6-8-17)13-27-9-10-28-21(14-27)22(29)26-20(23(28)30)11-16-12-25-19-4-2-1-3-18(16)19/h1-8,12,20-21,25H,9-11,13-14H2,(H,26,29)/t20-,21+/m0/s1
• InChIKey: ZVWFTCKVKUYCSZ-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.704481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9636415
• LogD (pH = 7.4): 2.6990101
• Log P: 2.7245557
• 摩尔折射率: 115.9159 cm^3
• 极化性: 46.03875 Å^3
• 极化表面积: 68.44 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: 2
• Log P: 3.7
• LOG S: -2.22
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4